Crystallography Open Database

Information card for entry 4335404

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Structure parameters

Formula	C18 H40 P4
Calculated formula	C18 H40 P4
SMILES	C(C)(C)(P1CP(C(C)(C)C)P(CP1C(C)(C)C)C(C)(C)C)C
Title of publication	Chalcogenation of the 1,4-C2P4 Ring: Oxidation, Isomerization, Insertion, and Ring Contraction
Authors of publication	Philip J. W. Elder; Tristram Chivers
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7791 - 7804
a	16.043 ± 0.0011 Å
b	12.535 ± 0.001 Å
c	11.606 ± 0.0006 Å
α	90°
β	102.024 ± 0.004°
γ	90°
Cell volume	2282.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	1.244
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335404.cif
179457	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54.	4335404.cif
101332	2014-02-11	cif/ Adding structures of 4335404 via cif-deposit CGI script.	4335404.cif