Crystallography Open Database

Information card for entry 1552463

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Structure parameters

Formula	C21 H40 N P3
Calculated formula	C21 H40 N P3
SMILES	P(P(C(C)(C)C)C(C)(C)C)(P(C(C)(C)C)C(C)(C)C)c1ncccc1
Title of publication	Controlled scrambling reactions to polyphosphanes via bond metathesis reactions
Authors of publication	Schoemaker, Robin; Schwedtmann, Kai; Franconetti, Antonio; Frontera, Antonio; Hennersdorf, Felix; Weigand, Jan J.
Journal of publication	Chemical Science
Year of publication	2019
a	7.9088 ± 0.0003 Å
b	11.2925 ± 0.0004 Å
c	14.4882 ± 0.0006 Å
α	73.202 ± 0.003°
β	86.167 ± 0.003°
γ	72.923 ± 0.003°
Cell volume	1183.89 ± 0.08 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552463.cif
219502	2019-10-25	cif/ Adding structures of 1552459, 1552460, 1552461, 1552462, 1552463, 1552464, 1552465, 1552466, 1552467, 1552468, 1552469, 1552470, 1552471, 1552472, 1552473, 1552474, 1552475, 1552476 via cif-deposit CGI script.	1552463.cif