Crystallography Open Database

Information card for entry 4029544

Preview

Coordinates	4029544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H48 Cl4 O11
Calculated formula	C86 H48 Cl4 O11
SMILES	ClCCl.ClCCl.O(OC(C)(C)C)C12c3c4c5c6c7c8c9c%10c%11c8c8c%12c%13c%11c%11c%14c%10c%10c%15c9c9c7c5c5c7c9c%15c9c%15c%10c%14c%10c%14c%11c%13c%11c%13c%12c(c68)c4c2c%13C24OC(OC64C4C(OOC(C)(C)C)(c%10c%15C8(OOC(C)(C)C)c9c7C(OOC(C)(C)C)(c35)C(C=48)=C16)c%14c%112)c1ccc(OC)cc1
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	23.525 ± 0.005 Å
b	14.298 ± 0.003 Å
c	18.395 ± 0.004 Å
α	90°
β	93.55 ± 0.03°
γ	90°
Cell volume	6175 ± 2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2033
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
178474 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95.	4029544.cif
115462	2014-06-03	cif/ Adding structures of 4029544 via cif-deposit CGI script.	4029544.cif