Crystallography Open Database

Information card for entry 4334980

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Structure parameters

Formula	C9 H11 F5 N P
Calculated formula	C9 H11 F5 N P
SMILES	C(c1ccccc1)(=[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	12.963 ± 0.003 Å
b	8.5995 ± 0.0017 Å
c	9.641 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1074.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	4334980.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.	4334980.cif
100866	2014-02-07	cif/ Adding structures of 4334980 via cif-deposit CGI script.	4334980.cif