Crystallography Open Database

Information card for entry 7244500

Preview

Coordinates	7244500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H77 N O8
Calculated formula	C59 H77 N O8
SMILES	c1c(c(OCC)cc(OCC)c1)C12CC3(c4c(OCC)cc(OCC)cc4)CC(c4c(OCC)cc(OCC)cc4)(CC(c4c(OCC)cc(OCC)cc4)(C3)C1)C2.c1([C@H](CC)N)ccccc1
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	14.4846 ± 0.0004 Å
b	14.6777 ± 0.0005 Å
c	15.3743 ± 0.0005 Å
α	66.81 ± 0.003°
β	80.771 ± 0.003°
γ	62.298 ± 0.003°
Cell volume	2659.08 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.0701
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1897
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7244500.cif
273141	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.	7244500.cif