Crystallography Open Database

Information card for entry 1564511

Preview

Coordinates	1564511.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ROY
Chemical name	5-methyl-2[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
Formula	C12 H9 N3 O2 S
Calculated formula	C12 H9 N3 O2 S
SMILES	s1c(c(cc1C)C#N)Nc1ccccc1N(=O)=O
Title of publication	Direct evidence for distinct colour origins in ROY polymorphs
Authors of publication	Warren, Lisette R.; McGowan, Evana; Renton, Margaret; Morrison, Carole; Funnell, Nicholas P.
Journal of publication	Chemical Science
Year of publication	2021
a	3.92005 ± 0.000019 Å
b	18.56291 ± 0.00005 Å
c	16.40883 ± 0.00005 Å
α	90°
β	93.655 ± 0.006°
γ	90°
Cell volume	1191.6 ± 0.011 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.2379
Residual factor for significantly intense reflections	0.1525
Weighted residual factors for all reflections	0.0829
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	0.9062
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
268355 (current)	2021-09-02	cif/ Adding structures of 1564511, 1564512, 1564513, 1564514, 1564515, 1564516, 1564517, 1564518, 1564519 via cif-deposit CGI script.	1564511.cif