Crystallography Open Database

Information card for entry 4117718

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Structure parameters

Formula	C31 H41 N3
Calculated formula	C31 H41 N3
SMILES	N(/C(=N\c1c(cc(cc1C)C)C)Nc1c(cccc1C(C)C)C(C)C)c1c(cc(cc1C)C)C
Title of publication	Synthesis, Reactivity, and Computational Analysis of Halophosphines Supported by Dianionic Guanidinate Ligands
Authors of publication	Allison L. Brazeau; Mikko M. Hänninen; Heikki M. Tuononen; Nathan D. Jones; Paul J. Ragogna
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	5398 - 5414
a	12.679 ± 0.003 Å
b	15.506 ± 0.003 Å
c	16.46 ± 0.006 Å
α	90°
β	123.4 ± 0.02°
γ	90°
Cell volume	2701.6 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0959
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1789
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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