Crystallography Open Database

Information card for entry 1505998

Preview

Coordinates	1505998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O5 S3
Calculated formula	C13 H15 N O5 S3
SMILES	S1C(=C(SC21SC(=C(N(C2=O)C)C(=O)OC)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	9.9722 ± 0.0003 Å
b	15.9458 ± 0.0005 Å
c	11.1555 ± 0.0004 Å
α	90°
β	115.648 ± 0.001°
γ	90°
Cell volume	1599.11 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1505998.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505998.cif
47915	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505998 via cif-deposit CGI script.	1505998.cif