Crystallography Open Database

Information card for entry 4029545

Preview

Coordinates	4029545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84.5 H41 N O9 S4
Calculated formula	C84.5 H41 N O9 S4
Title of publication	Reactivity of fullerene epoxide: preparation of fullerene-fused thiirane, tetrahydrothiazolidin-2-one, and 1,3-dioxolane.
Authors of publication	Yang, Xiaobing; Huang, Shaohua; Jia, Zhenshan; Xiao, Zuo; Jiang, Zhongping; Zhang, Qianyan; Gan, Liangbing; Zheng, Bo; Yuan, Gu; Zhang, Shiwei
Journal of publication	The Journal of organic chemistry
Year of publication	2008
Journal volume	73
Journal issue	7
Pages of publication	2518 - 2526
a	23.477 ± 0.005 Å
b	13.864 ± 0.003 Å
c	19.873 ± 0.004 Å
α	90°
β	111.31 ± 0.03°
γ	90°
Cell volume	6026 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1404
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4029545.cif
115463	2014-06-03	cif/ Adding structures of 4029545 via cif-deposit CGI script.	4029545.cif