Crystallography Open Database

Information card for entry 4134119

Preview

Coordinates	4134119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H52 Cl3 N
Calculated formula	C51 H52 Cl3 N
SMILES	c12cc3c4cc1C=Cc1c(cc5C(c6cc7c(cc6C=Cc5c1)C=Cc1cc(c(cc1C7CCC)C3CCC)C=C4)CCC)C2CCC.CC#N.ClC(Cl)Cl
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	14.2903 ± 0.0005 Å
b	17.0847 ± 0.0004 Å
c	17.5892 ± 0.0005 Å
α	90°
β	97.972 ± 0.003°
γ	90°
Cell volume	4252.8 ± 0.2 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	4
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	0.1603
Residual factor for significantly intense reflections	0.1252
Weighted residual factors for significantly intense reflections	0.3612
Weighted residual factors for all reflections included in the refinement	0.3981
Goodness-of-fit parameter for all reflections included in the refinement	1.471
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
255805 (current)	2020-09-02	cif/4 Fixing Z values and formulae	4134119.cif
247497	2020-02-04	cif/ Adding structures of 4134119 via cif-deposit CGI script.	4134119.cif