Crystallography Open Database

Information card for entry 1567779

Preview

Coordinates	1567779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 Cl Fe O2 P
Calculated formula	C11 H14 Cl Fe O2 P
SMILES	[O]#C[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(P(Cl)C(C)(C)C)C#[O]
Title of publication	Synthesis of phosphiranes <i>via</i> organoiron-catalyzed phosphinidene transfer to electron-deficient olefins.
Authors of publication	Xin, Tiansi; Geeson, Michael B.; Zhu, Hui; Qu, Zheng-Wang; Grimme, Stefan; Cummins, Christopher C.
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	43
Pages of publication	12696 - 12702
a	12.2903 ± 0.0003 Å
b	13.3012 ± 0.0003 Å
c	15.6001 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2550.24 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0257
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0513
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
280170 (current)	2023-01-06	cif/ Updating files of 1567779, 1567780, 1567781 Original log message: Adding full bibliography for 1567779--1567781.cif.	1567779.cif
278593	2022-10-15	cif/ Adding structures of 1567779, 1567780, 1567781 via cif-deposit CGI script.	1567779.cif