Crystallography Open Database

Information card for entry 1505997

Preview

Coordinates	1505997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N2 S3
Calculated formula	C11 H12 N2 S3
SMILES	S1C(C#N)=C(N(C)C1=C1SC(=C(S1)C)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	7.3439 ± 0.0005 Å
b	7.4671 ± 0.0005 Å
c	12.4818 ± 0.0008 Å
α	90.986 ± 0.005°
β	103.213 ± 0.005°
γ	111.187 ± 0.005°
Cell volume	617.54 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1505997.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505997.cif
47914	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505997 via cif-deposit CGI script.	1505997.cif