Crystallography Open Database

Information card for entry 7238040

Preview

Coordinates	7238040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 F3 N2 O2
Calculated formula	C14 H11 F3 N2 O2
Title of publication	An investigation of the polymorphism of a potent nonsteroidal anti-inflammatory drug flunixin
Authors of publication	Liu, Hao; Yang, Xing; Wu, Shanyu; Zhang, Mingtao; Parkin, Sean; Cao, Shuang; Li, Tonglei; Yu, Faquan; Long, Sihui
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	3
Pages of publication	448 - 457
a	7.538 ± 0.0001 Å
b	14.0607 ± 0.0002 Å
c	12.3766 ± 0.0001 Å
α	90°
β	103.32 ± 0.0005°
γ	90°
Cell volume	1276.5 ± 0.03 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0453
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
257494 (current)	2020-10-06	cif/ Updating files of 7238040, 7238041 Original log message: Adding full bibliography for 7238040--7238041.cif.	7238040.cif
247690	2020-02-04	cif/ Updating files of 7238040, 7238041 Original log message: Adding full bibliography for 7238040--7238041.cif.	7238040.cif
240015	2019-11-25	cif/ Adding structures of 7238040, 7238041 via cif-deposit CGI script.	7238040.cif