Crystallography Open Database

Information card for entry 7244492

Preview

Coordinates	7244492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H76 O9
Calculated formula	C59 H76 O9
SMILES	CC[C@@H](c1ccccc1)O.C12(CC3(CC(CC(C1)(C3)c1c(cc(cc1)OCC)OCC)(C2)c1c(cc(cc1)OCC)OCC)c1c(cc(cc1)OCC)OCC)c1c(cc(cc1)OCC)OCC
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	14.494 ± 0.00019 Å
b	14.6906 ± 0.00018 Å
c	15.1758 ± 0.0002 Å
α	66.8377 ± 0.0012°
β	81.2331 ± 0.0011°
γ	63.0183 ± 0.0013°
Cell volume	2646.14 ± 0.07 Å³
Cell temperature	149.98 ± 0.1 K
Ambient diffraction temperature	149.98 ± 0.1 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7244492.cif