Crystallography Open Database

Information card for entry 7232031

7232030 << 7232031 >> 7232032

Preview

Coordinates	7232031.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
Title of publication	Structural behaviour of OP-ROY at extreme conditions
Authors of publication	Funnell, Nicholas P.; Bull, Craig L.; Ridley, Christopher J.; Capelli, Silvia
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	30
Pages of publication	4473
a	7.7929 ± 0.0005 Å
b	13.2989 ± 0.0018 Å
c	11.5902 ± 0.0013 Å
α	90°
β	104.082 ± 0.008°
γ	90°
Cell volume	1165.1 ± 0.2 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Cell measurement pressure	0.237 ± 0.005 kPa
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor R(I) for significantly intense reflections	1.299
Goodness-of-fit parameter for all reflections	0.875
Method of determination	powder diffraction
Diffraction radiation type	Neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223672 (current)	2019-11-07	cif/ Updating files of 7232030, 7232031, 7232032, 7232033, 7232034, 7232035, 7232036, 7232037, 7232038, 7232039, 7232040, 7232041, 7232042, 7232043, 7232044, 7232045, 7232046, 7232047, 7232048 Original log message: Adding full bibliography for 7232030--7232048.cif.	7232031.cif
212696	2018-12-21	cif/ Adding structures of 7232030, 7232031, 7232032, 7232033, 7232034, 7232035, 7232036, 7232037, 7232038, 7232039, 7232040, 7232041, 7232042, 7232043, 7232044, 7232045, 7232046, 7232047, 7232048 via cif-deposit CGI script.	7232031.cif