Crystallography Open Database

Information card for entry 7240930

Preview

Coordinates	7240930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 O7
Calculated formula	C10 H10 O7
SMILES	O=C(O)CC(=O)O.O=C(O)c1ccc(O)cc1
Title of publication	Multicomponent supramolecular assembly of p-hydroxybenzoic acid and malonic acid: a deep insight into the formation of selective cocrystal
Authors of publication	Yang, Jinyue; Wang, Na; Tian, Beiqian; Ji, Xiongtao; Hou, Baohong; Wang, Ting; Huang, Xin; Su, Junquan; Yang, Zhanao; Hao, Hongxun
Journal of publication	CrystEngComm
Year of publication	2020
a	5.7358 ± 0.0002 Å
b	7.1947 ± 0.0002 Å
c	13.6224 ± 0.0004 Å
α	102.176 ± 0.002°
β	92.789 ± 0.002°
γ	108.166 ± 0.003°
Cell volume	518.15 ± 0.03 Å³
Cell temperature	299.57 ± 0.1 K
Ambient diffraction temperature	299.57 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
254494 (current)	2020-07-23	cif/ Adding structures of 7240930 via cif-deposit CGI script.	7240930.cif