Crystallography Open Database

Information card for entry 4134118

Preview

Coordinates	4134118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H51 N O2
Calculated formula	C49 H51 N O2
SMILES	c1c2C(c3cc4C(c5cc6C(c7cc8C(c1c1C=Cc8cc7C=Cc6cc5C=Cc4cc3C=Cc2c1)CCC)CCC)CCC)CCC.N(=O)(=O)C
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	16.8553 ± 0.0004 Å
b	12.3832 ± 0.0003 Å
c	37.1996 ± 0.0008 Å
α	90°
β	93.846 ± 0.002°
γ	90°
Cell volume	7746.9 ± 0.3 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.2209
Weighted residual factors for all reflections included in the refinement	0.2584
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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	4134118.cif
247496	2020-02-04	cif/ Adding structures of 4134118 via cif-deposit CGI script.	4134118.cif