Crystallography Open Database

Information card for entry 7230308

Preview

Coordinates	7230308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 F3 N2 O3 S
Calculated formula	C9 H6 F3 N2 O3 S
Title of publication	Capturing the metastable state in the spontaneous and reversible single-crystal-to-single-crystal phase transition of riluzolium oxalate
Authors of publication	Mondal, Pradip Kumar; Rao, Varun; Chopra, Deepak
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	15
Pages of publication	2079
a	9.6547 ± 0.0005 Å
b	10.057 ± 0.0005 Å
c	11.7482 ± 0.0005 Å
α	90°
β	100.553 ± 0.004°
γ	90°
Cell volume	1121.42 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0768
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
229093 (current)	2019-11-17	cif/ Updating files of 7230307, 7230308, 7230309, 7230310, 7230311, 7230312 Original log message: Adding full bibliography for 7230307--7230312.cif.	7230308.cif
207021	2018-03-20	cif/ Adding structures of 7230307, 7230308, 7230309, 7230310, 7230311, 7230312 via cif-deposit CGI script.	7230308.cif