Crystallography Open Database

Information card for entry 7108643

Preview

Coordinates	7108643.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3-bis(5-methyl-2-phenyl-4-thiazolyl)-1-phenylinden-1-ol
Formula	C36 H27 Cl3 N2 O S2
Calculated formula	C36 H27 Cl3 N2 O S2
SMILES	ClC(Cl)Cl.s1c(c(nc1c1ccccc1)C1=C(c2ccccc2C1(O)c1ccccc1)c1nc(sc1C)c1ccccc1)C
Title of publication	Bisarylindenols: fixation of conformation leads to exceptional properties of photochromism based on 6pi-electrocyclization
Authors of publication	Hatsune Ogawa; Kazuya Takagi; Takashi Ubukata; Akiko Okamoto; Noriyuki Yonezawa; Stephanie Delbaere; Yasushi Yokoyama
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11838
a	14.4711 ± 0.0002 Å
b	28.85 ± 0.0005 Å
c	7.6973 ± 0.0001 Å
α	90°
β	93.099 ± 0.001°
γ	90°
Cell volume	3208.86 ± 0.08 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.0517
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180190 (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 7/10/86.	7108643.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.	7108643.cif
68644	2012-11-14	cif/ Adding structures of 7108643 via cif-deposit CGI script.	7108643.cif