Crystallography Open Database

Information card for entry 4103025

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Coordinates	4103025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H34 Cl O S2
Calculated formula	C101.5 H34 Cl2 O S
Title of publication	Copper-Catalyzed Formal [4 + 2] Annulation between Alkyne and Fullerene Bromide
Authors of publication	Zuo Xiao; Yutaka Matsuo; Eiichi Nakamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	12234 - 12236
a	34.7585 ± 0.0006 Å
b	17.8536 ± 0.0004 Å
c	25.6731 ± 0.0005 Å
α	90°
β	129.476 ± 0.001°
γ	90°
Cell volume	12297.6 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1087
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2424
Weighted residual factors for all reflections included in the refinement	0.2643
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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