Crystallography Open Database

Information card for entry 4029950

Preview

Coordinates	4029950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.5 H19.5 Cl1.5 N O S2
Calculated formula	C25.5 H19.5 Cl1.5 N O S2
SMILES	S1/C(C(=O)c2c1cccc2)=C1/Sc2c(C1=Nc1c(cc(cc1C)C)C)cccc2.ClC(Cl)Cl
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	17.4801 ± 0.0002 Å
b	24.8084 ± 0.0003 Å
c	10.8082 ± 0.0002 Å
α	90°
β	105.87 ± 0.0006°
γ	90°
Cell volume	4508.36 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0561
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4029950.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.	4029950.cif
124120	2014-09-23	cif/ Adding structures of 4029950 via cif-deposit CGI script.	4029950.cif