Crystallography Open Database

Information card for entry 7109668

Preview

Coordinates	7109668.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-nitrobenzamide: benzoic acid
Formula	C14 H12 N2 O5
Calculated formula	C14 H12 N2 O5
SMILES	O=N(=O)c1ccc(cc1)C(=O)N.OC(=O)c1ccccc1
Title of publication	Designing ternary cocrystals with hydrogen bonds and halogen bonds
Authors of publication	Srinu Tothadi; Gautam R. Desiraju
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	7791
a	7.3472 ± 0.0012 Å
b	19.841 ± 0.003 Å
c	9.2185 ± 0.0015 Å
α	90°
β	106.837 ± 0.007°
γ	90°
Cell volume	1286.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180202 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/96.	7109668.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.	7109668.cif
88103	2013-09-03	cif/ Adding structures of 7109662, 7109663, 7109664, 7109665, 7109666, 7109667, 7109668, 7109669, 7109670, 7109671 via cif-deposit CGI script.	7109668.cif