Crystallography Open Database

Information card for entry 4335409

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Structure parameters

Formula	C9 H20 P2 Se4
Calculated formula	C9 H20 P2 Se4
SMILES	[Se]=[P@]1([Se][Se][P@](=[Se])(C1)C(C)(C)C)C(C)(C)C.[Se]=[P@@]1([Se][Se][P@@](=[Se])(C1)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	14.26 ± 0.0004 Å
b	7.574 ± 0.0005 Å
c	15.862 ± 0.0005 Å
α	90°
β	109.819 ± 0.002°
γ	90°
Cell volume	1611.7 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	4335409.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.	4335409.cif
101337	2014-02-11	cif/ Adding structures of 4335409 via cif-deposit CGI script.	4335409.cif