Crystallography Open Database

Information card for entry 4028446

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Coordinates	4028446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84.5 H12 Br2 S
Calculated formula	C84.5 H12 Br2 S
Title of publication	Reactions of C70(2-) with Organic Halides Revisited: Unusual Magnetic Equivalence for the Diastereotopic Methylene Protons in 2,5-(PhCH2)2C70
Authors of publication	Shu-Hui Li; Zong-Jun Li; Wei-Wei Yang; Xiang Gao
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	7208 - 7215
a	10.7742 ± 0.0008 Å
b	11.1529 ± 0.0009 Å
c	20.303 ± 0.0016 Å
α	98.824 ± 0.001°
β	104.7 ± 0.001°
γ	101.071 ± 0.001°
Cell volume	2262.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.186
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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