Crystallography Open Database

Information card for entry 4334979

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Structure parameters

Formula	C3 H7 F5 N P
Calculated formula	C3 H7 F5 N P
SMILES	C(N(C)C)=[P](F)(F)(F)(F)F
Title of publication	Phosphorus(V) Complexes with Acyclic Monoaminocarbene Ligands via Oxidative Addition
Authors of publication	Tobias Böttcher; Bassem S. Bassil; Lyuben Zhechkov; Gerd-Volker Röschenthaler
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5651 - 5653
a	14.123 ± 0.003 Å
b	8.0657 ± 0.0017 Å
c	11.628 ± 0.002 Å
α	90°
β	93.561 ± 0.01°
γ	90°
Cell volume	1322 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4334979.cif
179452	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 4/33/49.	4334979.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4334979.cif
100865	2014-02-07	cif/ Adding structures of 4334979 via cif-deposit CGI script.	4334979.cif