Crystallography Open Database

Information card for entry 1508015

Preview

Coordinates	1508015.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	#540-C54Cl8/1
Formula	C54 Cl8
Calculated formula	C54 Cl8
SMILES	ClC12c3c4c5c6c7c8c9C%10(Cl)C(Cl)(c%11c2c2c%12c%13c%14c%15c%16c%17C%18(Cl)c(c3C2(Cl)c%13%17)c2c4c3c6c4c7c6c7c%13c(c%14c%14c%12c%11C%10(Cl)c%14c%13c96)c%15c6c9c(c4c76)c3C2(Cl)C%18(Cl)c%169)c8c15
Title of publication	Chlorofullerenes featuring triple sequentially fused pentagons.
Authors of publication	Tan, Yuan-Zhi; Li, Jia; Zhu, Feng; Han, Xiao; Jiang, Wen-Sheng; Huang, Rong-Bin; Zheng, Zhiping; Qian, Zhuo-Zhen; Chen, Rui-Ting; Liao, Zhao-Jiang; Xie, Su-Yuan; Lu, Xin; Zheng, Lan-Sun
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	4
Pages of publication	269 - 273
a	18.57 ± 0.003 Å
b	10.7448 ± 0.0018 Å
c	16.801 ± 0.003 Å
α	90°
β	110.877 ± 0.003°
γ	90°
Cell volume	3132.2 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	2
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	0.0485
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508015.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508015.cif
62561	2012-07-09	cif/ Adding structures of 1508015 via cif-deposit CGI script.	1508015.cif