Crystallography Open Database

Information card for entry 7240060

Preview

Coordinates	7240060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 N2 O12
Calculated formula	C44 H48 N2 O12
SMILES	[C@@H](c1ccccc1)(CC(=O)[O-])C(=O)[O-].[nH+]1cc(cc(c1)C)C.[nH+]1cc(cc(c1)C)C.[C@@H](c1ccccc1)(CC(=O)O)C(=O)O.[C@@H](c1ccccc1)(CC(=O)O)C(=O)O
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	8.3469 ± 0.0017 Å
b	12.268 ± 0.003 Å
c	20.595 ± 0.004 Å
α	84.66 ± 0.03°
β	86.58 ± 0.03°
γ	76.63 ± 0.03°
Cell volume	2041.3 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1977
Weighted residual factors for all reflections included in the refinement	0.2177
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7240060.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.	7240060.cif