Crystallography Open Database

Information card for entry 1505996

Preview

Coordinates	1505996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 N O2 S3
Calculated formula	C12 H15 N O2 S3
SMILES	S1C(=C(SC1=C1SC(=C(N1C)C)C(=O)OC)C)C
Title of publication	Trithiaazafulvalene: a promising building block between tetrathiafulvalene and dithiadiazafulvalene.
Authors of publication	Eid, Samar; Guerro, Michel; Roisnel, Thierry; Lorcy, Dominique
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2377 - 2380
a	7.4658 ± 0.0018 Å
b	7.624 ± 0.002 Å
c	12.073 ± 0.003 Å
α	99.855 ± 0.01°
β	97.556 ± 0.01°
γ	96.977 ± 0.009°
Cell volume	663.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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 all reflections	0.1288
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505996.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505996.cif
47913	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505996 via cif-deposit CGI script.	1505996.cif