Crystallography Open Database

Information card for entry 4331930

4331929 << 4331930 >> 4331931

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Structure parameters

Formula	C8 H22 Cl2 O6 P2
Calculated formula	C8 H22 Cl2 O6 P2
SMILES	C(C[P+](CO)(CO)CO)[P+](CO)(CO)CO.[Cl-].[Cl-]
Title of publication	New Oligophosphines and (Hydroxymethyl)phosphonium Chlorides
Authors of publication	Moiseev, Dmitry; James, Brian R.; Patrick, Brian O.; Hu, Thomas Q.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	7
Pages of publication	2917 - 2924
a	11.611 ± 0.001 Å
b	8.814 ± 0.001 Å
c	15.073 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1542.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0647
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71069 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.	4331930.cif
179422	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 4/33/19.	4331930.cif
97984	2014-01-29	cif/ Adding structures of 4331930 via cif-deposit CGI script.	4331930.cif