Crystallography Open Database

Information card for entry 7237537

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Coordinates	7237537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H30
Calculated formula	C96 H30
Title of publication	From C60Ph5Cl to C60Ph6: complete phenylation of C60 derivative renders superior organic photovoltaic performance
Authors of publication	Xue, Lan; Tian, Chengbo; Liang, Hua; Deng, Linlong; Tan, Yuanzhi; Wei, Zhanhua; Xie, Suyuan
Journal of publication	Journal of Materials Chemistry C
Year of publication	2018
Journal volume	6
Journal issue	46
Pages of publication	12721
a	22.965 ± 0.004 Å
b	26.334 ± 0.005 Å
c	19.819 ± 0.004 Å
α	90°
β	110.524 ± 0.004°
γ	90°
Cell volume	11225 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
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	0.1839
Residual factor for significantly intense reflections	0.103
Weighted residual factors for significantly intense reflections	0.2533
Weighted residual factors for all reflections included in the refinement	0.2954
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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