Crystallography Open Database

Information card for entry 1545909

Preview

Coordinates	1545909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H54 Cu N6 Si3
Calculated formula	C40 H54 Cu N6 Si3
SMILES	[Cu]123C([Si](N4C=1N(c1c4cccc1)C(C)C)(C)C)([Si](N1C=2N(c2c1cccc2)C(C)C)(C)C)[Si](N1C=3N(c2c1cccc2)C(C)C)(C)C.c1ccccc1
Title of publication	Tris[(1-isopropylbenzimidazol-2-yl)dimethylsilyl]methyl metal complexes, [TismPriBenz]M: a new class of metallacarbatranes, isomerization to a tris(N-heterocyclic carbene) derivative, and evidence for an inverted ligand field
Authors of publication	Ruccolo, Serge; Rauch, Michael; Parkin, Gerard
Journal of publication	Chem. Sci.
Year of publication	2017
a	16.4836 ± 0.0019 Å
b	16.4836 ± 0.0019 Å
c	26.069 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	6134.2 ± 1.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1545909.cif
195898	2017-05-03	cif/ Adding structures of 1545908, 1545909, 1545910, 1545911, 1545912, 1545913, 1545914, 1545915 via cif-deposit CGI script.	1545909.cif