Crystallography Open Database

Information card for entry 4029952

Preview

Coordinates	4029952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 N2 S2
Calculated formula	C24 H28 N2 S2
SMILES	c1(c(c2ccccc2s1)NC(C)(C)C)c1c(c2ccccc2s1)NC(C)(C)C
Title of publication	Synthesis and photophysics of thioindigo diimines and related compounds.
Authors of publication	Boice, Geneviève; Patrick, Brian O.; McDonald, Robert; Bohne, Cornelia; Hicks, Robin
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	19
Pages of publication	9196 - 9205
a	11.6513 ± 0.0002 Å
b	12.2564 ± 0.0002 Å
c	15.2898 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2183.43 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.245
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178478 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/99.	4029952.cif
124809	2014-10-06	cif/ Updating files of 4029948, 4029949, 4029950, 4029951, 4029952, 4029953, 4029954 Original log message: Adding full bibliography for 4029948--4029954.cif.	4029952.cif
124122	2014-09-23	cif/ Adding structures of 4029952 via cif-deposit CGI script.	4029952.cif