Crystallography Open Database

Information card for entry 7109196

Preview

Coordinates	7109196.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C31 H58 B2 Cl2 F8 N4 S
Calculated formula	C31 H58 B2 Cl2 F8 N4 S
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C1(=C(C1=[N+](C(C)C)C(C)C)N(C(C)C)C(C)C)SC1=C(C1=[N+](C(C)C)C(C)C)N(C(C)C)C(C)C.C(Cl)Cl
Title of publication	Synthesis, structure and reactivity of cyclopropenyl-1-ylidene stabilized S(II), Se(II) and Te(II) mono- and dications
Authors of publication	Agnes Kozma; Jekaterina Petuskova; Christian W. Lehmann; Manuel Alcarazo
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4145
a	15.9281 ± 0.0017 Å
b	16.791 ± 0.003 Å
c	29.68 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7937.9 ± 1.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7109196.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7109196.cif
171406	2015-12-10	cif/7/10/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tag with malformed values from entry 7109196.	7109196.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.	7109196.cif
82123	2013-04-24	cif/ Adding structures of 7109195, 7109196, 7109197, 7109198, 7109199, 7109200, 7109201, 7109202, 7109203, 7109204, 7109205, 7109206, 7109207 via cif-deposit CGI script.	7109196.cif