Crystallography Open Database

Information card for entry 4513715

Preview

Coordinates	4513715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 N O4
Calculated formula	C12 H22 N O4
Title of publication	Packing Interactions and Physicochemical Properties of Novel Multicomponent Crystal Forms of the Anti-Inflammatory Azelaic Acid Studied by X-ray and Solid-State NMR
Authors of publication	Martins, Inês C. B.; Sardo, Mariana; Santos, Sérgio M.; Fernandes, Auguste; Antunes, Alexandra; André, Vânia; Mafra, Luís; Duarte, M. Teresa
Journal of publication	Crystal Growth & Design
Year of publication	2016
Journal volume	16
Journal issue	1
Pages of publication	154
a	10.3635 ± 0.0018 Å
b	7.6322 ± 0.0018 Å
c	33.649 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2661.5 ± 0.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.2392
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.2214
Weighted residual factors for all reflections included in the refinement	0.2874
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
175768 (current)	2016-02-04	cif/ Updating files of 4513714, 4513715, 4513716, 4513717, 4513718 Original log message: Adding full bibliography for 4513714--4513718.cif.	4513715.cif
170654	2015-12-03	cif/ Adding structures of 4513714, 4513715, 4513716, 4513717, 4513718 via cif-deposit CGI script.	4513715.cif