Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7109511
Preview
Coordinates | 7109511.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H16 N2 O3 |
---|---|
Calculated formula | C18 H16 N2 O3 |
Title of publication | Stress acidulated amphoteric molecules and mechanochromism via reversible intermolecular proton transfer |
Authors of publication | Yi Wang; Minjie Li; Yumo Zhang; Jin Yang; Shaoyin Zhu; Lan Sheng; Xudong Wang; Bing Yang; Sean Xiao-An Zhang |
Journal of publication | Chem.Commun. |
Year of publication | 2013 |
Journal volume | 49 |
Pages of publication | 6587 |
a | 8.578 ± 0.005 Å |
b | 17.638 ± 0.005 Å |
c | 10.333 ± 0.005 Å |
α | 90 ± 0.005° |
β | 102.223 ± 0.005° |
γ | 90 ± 0.005° |
Cell volume | 1527.9 ± 1.2 Å3 |
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 | 0.07 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7109511.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. |
7109511.cif |
86373 | 2013-06-28 | cif/ Adding structures of 7109509, 7109510, 7109511 via cif-deposit CGI script. |
7109511.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.