Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7102641
Preview
| Coordinates | 7102641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | N-4-ethynyl-N'-4'-nitrophenylurea |
|---|---|
| Formula | C15 H11 N3 O3 |
| Calculated formula | C15 H11 N3 O3 |
| SMILES | O=C(Nc1ccc(C#C)cc1)Nc1ccc(N(=O)=O)cc1 |
| Title of publication | Crystal engineering of urea alpha-network via I...O2N synthon and design of SHG active crystal N-4-iodophenyl-N'-4'-nitrophenylurea. |
| Authors of publication | George, Sumod; Nangia, Ashwini; Lam, Chi-Keung; Mak, Thomas C W; Nicoud, Jean-François |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2004 |
| Journal issue | 10 |
| Pages of publication | 1202 - 1203 |
| a | 13.422 ± 0.003 Å |
| b | 4.6511 ± 0.0009 Å |
| c | 21.261 ± 0.004 Å |
| α | 90° |
| β | 94.97 ± 0.03° |
| γ | 90° |
| Cell volume | 1322.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7102641.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7102641.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7102641.cif |
| 106525 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ | xargs -i sh -c ' CODID=$(echo {} | awk "{print \$1}"); DOI=$(echo {} | awk "{print \$2}"); CODFILE=$(echo $CODID | codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ | awk '{print $2}' \ | xargs cifparse -q 2> /dev/null \ | awk -F"'" '{print $2}' \ | xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually. |
7102641.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7102641.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7102641.cif |
| 20821 | 2011-06-14 | cif/7/ '_chemical_melting_point' tag was changed to '_chemical_melting_point_gt' since the value was specified 'above' ('>') a certain temperature. The value 'above 523k' was changed to '523' - it should be numeric and without a unit designator. |
7102641.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7102641.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7102641.cif |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
7102641.cif |
| 603 | 2009-03-27 | Adding files from the Chem-Comm-2004/ deposition. |
7102641.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.