Crystallography Open Database

Information card for entry 7240054

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Structure parameters

Formula	C9 H24 N2 O3
Calculated formula	C9 H24 N2 O3
Title of publication	Systematic comparison of racemic and enantiopure multicomponent crystals of phenylsuccinic acid—the role of chirality
Authors of publication	Odounga Odounga, Jean-Eudes; Báthori, Nikoletta B.
Journal of publication	CrystEngComm
Year of publication	2020
a	6.3212 ± 0.0009 Å
b	6.3212 ± 0.0009 Å
c	53.448 ± 0.011 Å
α	90°
β	90°
γ	120°
Cell volume	1849.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240054.cif
249106	2020-03-06	cif/ Adding structures of 7240054, 7240055, 7240056, 7240057, 7240058, 7240059, 7240060, 7240061, 7240062, 7240063, 7240064 via cif-deposit CGI script.	7240054.cif