Crystallography Open Database

Information card for entry 7117928

Preview

Coordinates	7117928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H38 Fe2 O5 P2 Si2
Calculated formula	C19 H38 Fe2 O5 P2 Si2
SMILES	[Fe]123([P](C)(C)C)([Si]([Fe]2(C1=O)([P](C)(C)C)([Si]3(CC)CC)(C#[O])C#[O])(CC)CC)(C#[O])C#[O]
Title of publication	1,2-Halosilane vs. 1,2-alkylborane elimination from (boryl)(silyl) complexes of iron: switching between borylenes and silylenes just by changing the alkyl group
Authors of publication	Holger Braunschweig; Rian D. Dewhurst; Krzysztof Radacki; Benedikt Wennemann; Qing Ye
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15465
a	9.1382 ± 0.0006 Å
b	12.4474 ± 0.0008 Å
c	11.8729 ± 0.0008 Å
α	90°
β	96.852 ± 0.002°
γ	90°
Cell volume	1340.86 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0202
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
165894 (current)	2015-10-12	cif/ Adding structures of 7117926, 7117927, 7117928 via cif-deposit CGI script.	7117928.cif