Crystallography Open Database

Information card for entry 4026477

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Coordinates	4026477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C176 H56
Calculated formula	C176 H56
Title of publication	Formation of Singly Bonded PhCH2C60-C60CH2Ph Dimers from 1,2-(PhCH2)HC60 via Electroreductive C60-H Activation
Authors of publication	Wei-Wei Yang; Zong-Jun Li; Xiang Gao
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	6067 - 6074
a	13.233 ± 0.0007 Å
b	14.1032 ± 0.0008 Å
c	14.6106 ± 0.0008 Å
α	100.398 ± 0.001°
β	91.499 ± 0.001°
γ	115.592 ± 0.001°
Cell volume	2402.1 ± 0.2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1449
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2508
Weighted residual factors for all reflections included in the refinement	0.2851
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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