Crystallography Open Database

Information card for entry 7244174

Preview

Coordinates	7244174.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-acetyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile
Formula	C13 H9 N3 O3 S
Calculated formula	C13 H9 N3 O3 S
SMILES	s1c(Nc2ccccc2N(=O)=O)c(cc1C(=O)C)C#N
Title of publication	Portrayal of the Color Polymorphism in the 5-Acetyl-derivative of ROY
Authors of publication	Nogueira, Bernardo Albuquerque; Carvalho, Maria; Paixão, José António; Eusébio, M. Ermelinda S.; Lopes, Susana M. M.; Pinho e Melo, Teresa M. V. D.; Fausto, Rui
Journal of publication	CrystEngComm
Year of publication	2022
a	25.451 ± 0.003 Å
b	14.4966 ± 0.0014 Å
c	7.1113 ± 0.0007 Å
α	90°
β	95.795 ± 0.006°
γ	90°
Cell volume	2610.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0977
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1582
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
271978 (current)	2022-01-11	cif/ Adding structures of 7244173, 7244174 via cif-deposit CGI script.	7244174.cif