Crystallography Open Database

Information card for entry 4086281

Preview

Coordinates	4086281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 Fe N2 O3 Si2
Calculated formula	C22 H34 Fe N2 O3 Si2
SMILES	[Fe]1234([C]5(=O)[C]1([Si](C)(C)C)=[C]12[C]3(=[C]45[Si](C)(C)C)CCCC1)(C#[O])(C#[O])=C1N(C=CN1C)C
Title of publication	Knölker-Type Iron Complexes Bearing an N-Heterocyclic Carbene Ligand: Synthesis, Characterization, and Catalytic Dehydration of Primary Amides
Authors of publication	Elangovan, Saravanakumar; Quintero-Duque, Samuel; Dorcet, Vincent; Roisnel, Thierry; Norel, Lucie; Darcel, Christophe; Sortais, Jean-Baptiste
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	18
Pages of publication	4521
a	8.2035 ± 0.0003 Å
b	10.0373 ± 0.0003 Å
c	15.7599 ± 0.0005 Å
α	77.28 ± 0.001°
β	77.825 ± 0.001°
γ	76.808 ± 0.001°
Cell volume	1214.67 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation probe	x-ray
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
160434 (current)	2015-10-06	cif/ Adding structures of 4086280, 4086281, 4086282, 4086283, 4086284, 4086285 via cif-deposit CGI script.	4086281.cif