Crystallography Open Database

Information card for entry 7025608

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Structure parameters

Formula	C12 H19 B F3 P
Calculated formula	C12 H19 B F3 P
SMILES	[PH+](c1c([B](F)(F)F)cccc1)(C(C)C)C(C)C
Title of publication	Hydrogen fluoride adduct of an ambiphilic phosphine-borane: NMR characterization and theoretical analysis of the bonding situation.
Authors of publication	Moebs-Sanchez, Sylvie; Saffon, Nathalie; Bouhadir, Ghenwa; Maron, Laurent; Bourissou, Didier
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	18
Pages of publication	4417 - 4420
a	8.148 ± 0.003 Å
b	12.395 ± 0.004 Å
c	13.595 ± 0.005 Å
α	90°
β	99.473 ± 0.012°
γ	90°
Cell volume	1354.3 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.035
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7025608.cif
179962	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/56.	7025608.cif
93133	2014-01-12	cif/ Adding structures of 7025608 via cif-deposit CGI script.	7025608.cif