Crystallography Open Database

Information card for entry 4134121

Preview

Coordinates	4134121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H59 O2
Calculated formula	C50 H59 O2
SMILES	[O-]C(=O)C.c1c2C(c3cc4c5cc3CCc2cc2c1C(c1cc3c(cc1CC2)CCc1c(cc(C4CCC)c(c1)CC5)C3CCC)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	10.5901 ± 0.0001 Å
b	13.8435 ± 0.0002 Å
c	26.7612 ± 0.0004 Å
α	90°
β	94.326 ± 0.001°
γ	90°
Cell volume	3912.12 ± 0.09 Å³
Cell temperature	169.99 ± 0.11 K
Ambient diffraction temperature	169.99 ± 0.11 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.2035
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
247499 (current)	2020-02-04	cif/ Adding structures of 4134121 via cif-deposit CGI script.	4134121.cif