Crystallography Open Database

Information card for entry 7228447

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Structure parameters

Common name	MC_U co-crystal
Chemical name	m-cresol_urea
Formula	C8 H12 N2 O2
Calculated formula	C8 H12 N2 O2
SMILES	O=C(N)N.Oc1cc(ccc1)C
Title of publication	Molecular recognition and self-assembly mechanism of cocrystallization process
Authors of publication	Wang, Na; Hao, Hongxun; Lu, Haijiao; Xu, Ruilin
Journal of publication	CrystEngComm
Year of publication	2017
a	11.2502 ± 0.0005 Å
b	7.188 ± 0.0004 Å
c	21.7868 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1761.82 ± 0.17 Å³
Cell temperature	122.7 ± 0.3 K
Ambient diffraction temperature	122.7 ± 0.3 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228447.cif
197672	2017-06-09	cif/ Adding structures of 7228447 via cif-deposit CGI script.	7228447.cif