Crystallography Open Database

Information card for entry 7105602

Preview

Coordinates	7105602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H42 Cl6 N0 O0 S6
Calculated formula	C54 H42 Cl6 S6
SMILES	c1(ccc(cc1)S[C@@H]1CC[C@H](c2c1c1c(c3c2[C@@H](CC[C@H]3Sc2ccc(cc2)Cl)Sc2ccc(cc2)Cl)[C@@H](CC[C@H]1Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl)Cl.c1(ccc(cc1)S[C@H]1CC[C@@H](c2c1c1c(c3c2[C@H](CC[C@@H]3Sc2ccc(cc2)Cl)Sc2ccc(cc2)Cl)[C@H](CC[C@@H]1Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl)Cl
Title of publication	A novel class of C3d symmetrical molecules synthesized by a six-fold substitution from 1,4,5,8,9,12-hexabromododecahydrotriphenylene.
Authors of publication	Wei, Junfa; Gao, Yanni; Ma, Xiaoyan; Jia, Xiaowei; Shi, Xianying; Chen, Zhanguo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	21
Pages of publication	3738 - 3740
a	11.5162 ± 0.0016 Å
b	14.2283 ± 0.0019 Å
c	17.692 ± 0.002 Å
α	100.364 ± 0.002°
β	108.708 ± 0.002°
γ	102.865 ± 0.002°
Cell volume	2575.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
180160 (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 7/10/56.	7105602.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.	7105602.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105602.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.	7105602.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7105602.cif