Crystallography Open Database

Information card for entry 4105445

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Structure parameters

Formula	C38 H45 N P2
Calculated formula	C38 H45 N P2
SMILES	P(C(P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C#N)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Remarkable Product Diversity in the "Self-Organized" Reaction of Deprotonated Acetonitrile with Chlorophosphines
Authors of publication	Kirsten Spannhoff; Nadine Kuhl; Gerald Kehr; Roland Fröhlich; Gerhard Erker
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	17836 - 17842
a	30.2865 ± 0.0002 Å
b	30.2865 ± 0.0002 Å
c	14.7582 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	13537.3 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.099
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1356
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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