Crystallography Open Database

Information card for entry 4134122

Preview

Structure parameters

Formula	C48 H68
Calculated formula	C48 H68
SMILES	c1c2[C@@H](CCC)[C@H]3C[C@H]4[C@H](c5cc6[C@H]([C@H]7C[C@H]8[C@H](c1c1cc2CC[C@@H]3C[C@@H]4CCc5cc6CC[C@@H]7C[C@@H]8CC1)CCC)CCC)CCC
Title of publication	Hydrocarbon Belts with Truncated Cone Structures.
Authors of publication	Zhang, Qian; Zhang, Yan-E; Tong, Shuo; Wang, Mei-Xiang
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	3
Pages of publication	1196 - 1199
a	17.5666 ± 0.0004 Å
b	11.9458 ± 0.0002 Å
c	21.4091 ± 0.0005 Å
α	90°
β	111.119 ± 0.003°
γ	90°
Cell volume	4190.89 ± 0.18 Å³
Cell temperature	169.98 ± 0.1 K
Ambient diffraction temperature	169.98 ± 0.1 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1776
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134122.cif
247500	2020-02-04	cif/ Adding structures of 4134122 via cif-deposit CGI script.	4134122.cif