Crystallography Open Database

Information card for entry 7239880

Preview

Coordinates	7239880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 N3 O6
Calculated formula	C12 H15 N3 O6
Title of publication	Color tuning of an active pharmaceutical ingredient through cocrystallization: a case study of a metronidazole‒pyrogallol cocrystal
Authors of publication	Zheng, Kang; Gao, Sijia; Chen, Meishan; Li, Ao; Wu, Weiwei; Qian, Shaosong; Pang, Qiuxiang
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	8
Pages of publication	1404 - 1413
a	7.3992 ± 0.0018 Å
b	23.598 ± 0.006 Å
c	7.8738 ± 0.0019 Å
α	90°
β	101.882 ± 0.008°
γ	90°
Cell volume	1345.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
257438 (current)	2020-10-06	cif/ Updating files of 7239880 Original log message: Adding full bibliography for 7239880.cif.	7239880.cif
248897	2020-03-05	cif/ Updating files of 7239880 Original log message: Adding full bibliography for 7239880.cif.	7239880.cif
247905	2020-02-06	cif/ Adding structures of 7239880 via cif-deposit CGI script.	7239880.cif