Crystallography Open Database

Information card for entry 4029954

Preview

Coordinates	4029954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 N2 S2
Calculated formula	C28 H18 N2 S2
SMILES	S1C(=C2Sc3c(C2=Nc2ccccc2)cccc3)C(=Nc2ccccc2)c2ccccc12
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	20.5364 ± 0.0008 Å
b	5.4027 ± 0.0002 Å
c	18.7745 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2083.07 ± 0.15 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90.15 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4029954.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.	4029954.cif
124124	2014-09-23	cif/ Adding structures of 4029954 via cif-deposit CGI script.	4029954.cif