Crystallography Open Database

Information card for entry 7103917

Preview

Coordinates	7103917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H46 N4 O18 S4
Calculated formula	C58 H46 N4 O18 S4
SMILES	c1(ccc2C(=O)c3ccc(S(=O)(=O)[O-])cc3C(=O)c2c1)S(=O)(=O)[O-].[n+]1(ccc(c2cc[n+](cc2)C)cc1)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.Oc1ccc(O)cc1.c1(ccc2C(=O)c3ccc(S(=O)(=O)[O-])cc3C(=O)c2c1)S(=O)(=O)[O-]
Title of publication	Unique crystal structures of donor‒acceptor complexes: crossed arrangement of two charge-transfer columns
Authors of publication	Kidowaki, Masatoshi; Tamaoki, Nobuyuki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
Journal issue	2
Pages of publication	290 - 291
a	6.866 ± 0.001 Å
b	10.475 ± 0.002 Å
c	18.808 ± 0.004 Å
α	75.84 ± 0.01°
β	84.34 ± 0.01°
γ	86.28 ± 0.01°
Cell volume	1304.2 ± 0.5 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.1742
Goodness-of-fit parameter for all reflections included in the refinement	2.238
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Duplicate of	7113530
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209423 (current)	2018-08-07	cif/7/ Adding quotes around the values of the _atom_type_scat_source data item in entries 7103916, 7103917, 7103918, 7113529, 7113530, 7113531.	7103917.cif
176865	2016-02-24	cif/7/10/39/ Fixing bibliographies for entries 710391[678]. Marking as duplicates.	7103917.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7103917.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.	7103917.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103917.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7103917.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103917.cif