Crystallography Open Database

Information card for entry 7038172

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Structure parameters

Formula	C14 H32 F6 N O6 P3 S2
Calculated formula	C14 H32 F6 N O6 P3 S2
SMILES	P([P+](C)(C)C)([P+](C)(C)C)N(C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	2-Phosphino-1,3-diphosphonium ions.
Authors of publication	Gray, Paul A.; Carpenter, Yuen-Ying; Burford, Neil; McDonald, Robert
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	2124 - 2129
a	11.9037 ± 0.0006 Å
b	13.9854 ± 0.0007 Å
c	24.2752 ± 0.0011 Å
α	90°
β	104.151 ± 0.0005°
γ	90°
Cell volume	3918.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301849 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure.	7038172.cif
175215	2016-01-28	cif/ Adding structures of 7038171, 7038172, 7038173, 7038174 via cif-deposit CGI script.	7038172.cif