Crystallography Open Database

Information card for entry 7109776

Preview

Coordinates	7109776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H48 N2
Calculated formula	C74 H48 N2
SMILES	C1=C=C(C#CC(=C=C=C(C#CC(=C=C=C(C#CC=1c1c2ccccc2n(c1c1ccccc1)CC)c1ccccc1)c1ccccc1)c1c2ccccc2n(c1c1ccccc1)CC)c1ccccc1)c1ccccc1
Title of publication	Enhanced π-frustration in carbo-benzenic chromophores
Authors of publication	Baglai, Iaroslav; Maraval, Valérie; Bijani, Christian; Saffon-Merceron, Nathalie; Voitenko, Zoia; Volovenko, Yulian M.; Chauvin, Remi
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2013
Journal volume	49
Journal issue	75
Pages of publication	8374 - 8376
a	9.095 ± 0.002 Å
b	26.61 ± 0.007 Å
c	11.307 ± 0.003 Å
α	90°
β	110.389 ± 0.014°
γ	90°
Cell volume	2565.1 ± 1.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
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	0.1355
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
210985 (current)	2018-09-15	cif/7/10/97/ Updating bibliography in entries 7109776-7109777.	7109776.cif
180203	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 7/10/97.	7109776.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.	7109776.cif
88356	2013-09-05	cif/ Adding structures of 7109776, 7109777 via cif-deposit CGI script.	7109776.cif