Crystallography Open Database

Information card for entry 4067989

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Structure parameters

Formula	C5 H10 F5 N2 P
Calculated formula	C5 H10 F5 N2 P
SMILES	[P](F)(F)(F)(F)(F)=C1N(C)CCN1C
Title of publication	Carbene Complexes of Phosphorus(V) Fluorides by Oxidative Addition of 2,2-Difluorobis(dialkylamines) to Phosphorus(III) Halides
Authors of publication	Böttcher, Tobias; Shyshkov, Oleg; Bremer, Matthias; Bassil, Bassem S.; Röschenthaler, Gerd-Volker
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	4
Pages of publication	1278
a	7.594 ± 0.001 Å
b	9.732 ± 0.002 Å
c	11.589 ± 0.002 Å
α	90°
β	97.8 ± 0.01°
γ	90°
Cell volume	848.6 ± 0.3 Å³
Cell temperature	293 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4067989.cif
178570	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/79.	4067989.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067989.cif
38048	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067986, 4067987, 4067988, 4067989 via cif-deposit CGI script.	4067989.cif