Crystallography Open Database

Information card for entry 4024489

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Coordinates	4024489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H49 Cl9 D3 N O16
Calculated formula	C79 H39 Cl9 N O16
Title of publication	Synthesis of Fullerene Oxides Containing Both 6,6-Closed Epoxide and 5,6-Open Ether Moieties through Thermolysis of Fullerene Peroxides
Authors of publication	Jiayao Yao; Dazhi Yang; Zuo Xiao; Liangbing Gan; Zheming Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	3528 - 3531
a	13.915 ± 0.0002 Å
b	25.7935 ± 0.0004 Å
c	22.4441 ± 0.0004 Å
α	90°
β	117.056 ± 0.001°
γ	90°
Cell volume	7174 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.1854
Residual factor for significantly intense reflections	0.1066
Weighted residual factors for all reflections	0.3733
Weighted residual factors for significantly intense reflections	0.3136
Goodness-of-fit parameter for all reflections	1.062
Goodness-of-fit parameter for significantly intense reflections	1.265
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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