Crystallography Open Database

Information card for entry 4513717

Preview

Coordinates	4513717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H46 N2 O10
Calculated formula	C22 H46 N2 O10
SMILES	O.O.C(=O)(CCCCCCCC(=O)[O-])O.C(=O)(CCCCCCCC(=O)[O-])O.C1C[NH2+]CC[NH2+]1
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	8.024 ± 0.002 Å
b	9.472 ± 0.002 Å
c	17.545 ± 0.004 Å
α	96.603 ± 0.01°
β	98.893 ± 0.007°
γ	93.006 ± 0.008°
Cell volume	1305.4 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1703
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1794
Goodness-of-fit parameter for all reflections included in the refinement	0.868
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.	4513717.cif
170654	2015-12-03	cif/ Adding structures of 4513714, 4513715, 4513716, 4513717, 4513718 via cif-deposit CGI script.	4513717.cif