Crystallography Open Database

Information card for entry 4128243

Preview

Coordinates	4128243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H12
Calculated formula	C73 H12
Title of publication	An Unconventional Hydrofullerene C<sub>66</sub>H<sub>4</sub> with Symmetric Heptagons Retrieved in Low-Pressure Combustion.
Authors of publication	Tian, Han-Rui; Chen, Miao-Miao; Wang, Kai; Chen, Zuo-Chang; Fu, Chao-Yong; Zhang, Qianyan; Li, Shu-Hui; Deng, Shun-Liu; Yao, Yang-Rong; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	16
Pages of publication	6651 - 6657
a	13.5363 ± 0.0009 Å
b	15.7638 ± 0.0013 Å
c	17.5101 ± 0.0013 Å
α	75.265 ± 0.007°
β	78.398 ± 0.006°
γ	86.169 ± 0.006°
Cell volume	3539.2 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1469
Residual factor for significantly intense reflections	0.1094
Weighted residual factors for significantly intense reflections	0.3281
Weighted residual factors for all reflections included in the refinement	0.3511
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221368 (current)	2019-11-03	cif/ Adding structures of 4128243 via cif-deposit CGI script.	4128243.cif