Crystallography Open Database

Information card for entry 4024944

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Coordinates	4024944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74.5 H11 N O S
Calculated formula	C74.5 H11 N O S
Title of publication	Formation of Fullerooxazoles from C61HPh3-: The Regioselectivity of Heteroatom Additions
Authors of publication	Fang-Fang Li; Wei-Wei Yang; Guo-Bao He; Xiang Gao
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8071 - 8077
a	10.018 Å
b	26.454 Å
c	29.788 Å
α	90°
β	90°
γ	90°
Cell volume	7894.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.206
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1736
Weighted residual factors for all reflections included in the refinement	0.233
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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