Crystallography Open Database

Information card for entry 4119591

4119590 << 4119591 >> 4119592

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Structure parameters

Formula	C60 H92 P2
Calculated formula	C60 H92 P2
SMILES	c1(c(cc(cc1C(C)C)C(C)C)C(C)C)P(c1c(cc(cc1C(C)C)C(C)C)C(C)C)P(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Stable Tetraaryldiphosphine Radical Cation and Dication
Authors of publication	Xiaobo Pan; Yuanting Su; Xiaoyu Chen; Yue Zhao; Yizhi Li; Jinglin Zuo; Xinping Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5561 - 5564
a	19.0707 ± 0.0012 Å
b	23.7279 ± 0.0015 Å
c	12.445 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5631.5 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119591.cif
178966	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119591.cif
103751	2014-03-06	cif/ Adding structures of 4119591 via cif-deposit CGI script.	4119591.cif