Crystallography Open Database

Information card for entry 7244485

Preview

Coordinates	7244485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H74 O9
Calculated formula	C58 H74 O9
SMILES	O(c1c(C23CC4(c5c(OCC)cc(OCC)cc5)CC(c5c(OCC)cc(OCC)cc5)(C2)CC(C3)(C4)c2c(OCC)cc(OCC)cc2)ccc(OCC)c1)CC.OC(c1ccccc1)C
Title of publication	Structure and absolute configuration of liquid molecules based on adamantane derivative cocrystallization
Authors of publication	Ou, Guang-Chuan; Chen, Hai-Yang; Wang, Qiong; Zhou, Qiang; Zeng, Fei
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	11
Pages of publication	6459 - 6462
a	14.473 ± 0.003 Å
b	14.587 ± 0.003 Å
c	15.394 ± 0.003 Å
α	66.398 ± 0.003°
β	80.934 ± 0.003°
γ	62.894 ± 0.002°
Cell volume	2649.8 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1216
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
273141 (current)	2022-02-24	cif/ Adding structures of 7244485, 7244486, 7244487, 7244488, 7244489, 7244490, 7244491, 7244492, 7244493, 7244494, 7244495, 7244496, 7244497, 7244498, 7244499, 7244500 via cif-deposit CGI script.	7244485.cif