Crystallography Open Database

Information card for entry 4128904

Preview

Coordinates	4128904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 B F4 Fe O2 P
Calculated formula	C19 H22 B F4 Fe O2 P
SMILES	[Fe]1234([P@]5(C(C)(C)C)C[C@@H]5c5ccccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].[B](F)(F)(F)[F-].[Fe]1234([P@@]5(C(C)(C)C)C[C@H]5c5ccccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].[B](F)(F)(F)[F-]
Title of publication	Organoiron- and Fluoride-Catalyzed Phosphinidene Transfer to Styrenic Olefins in a Stereoselective Synthesis of Unprotected Phosphiranes.
Authors of publication	Geeson, Michael B.; Transue, Wesley J.; Cummins, Christopher C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	34
Pages of publication	13336 - 13340
a	13.826 ± 0.0009 Å
b	16.6549 ± 0.0009 Å
c	17.2897 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3981.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
221940 (current)	2019-11-03	cif/ Adding structures of 4128904 via cif-deposit CGI script.	4128904.cif