Crystallography Open Database

Information card for entry 4335405

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Structure parameters

Formula	C18 H40 P4 S2
Calculated formula	C18 H40 P4 S2
SMILES	S=[P@@]1(P(C[P@](=S)(P(C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.S=[P@]1(P(C[P@@](=S)(P(C1)C(C)(C)C)C(C)(C)C)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	13.365 ± 0.0002 Å
b	17.792 ± 0.0003 Å
c	20.757 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4935.81 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4335405.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.	4335405.cif
101333	2014-02-11	cif/ Adding structures of 4335405 via cif-deposit CGI script.	4335405.cif