Crystallography Open Database

Information card for entry 1545908

Preview

Coordinates	1545908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H59 Br N6 Ni O Si3
Calculated formula	C41 H59 Br N6 Ni O Si3
SMILES	[Ni]123(Br)[n]4c([Si](C3([Si](C)(C)c3[n]1c1ccccc1n3C(C)C)[Si](C)(C)c1[n]2c2ccccc2n1C(C)C)(C)C)n(c1c4cccc1)C(C)C.O1CCCC1
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	9.4796 ± 0.0009 Å
b	15.2993 ± 0.0014 Å
c	15.5434 ± 0.0014 Å
α	89.381 ± 0.001°
β	78.419 ± 0.001°
γ	77.883 ± 0.001°
Cell volume	2158 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
195898 (current)	2017-05-03	cif/ Adding structures of 1545908, 1545909, 1545910, 1545911, 1545912, 1545913, 1545914, 1545915 via cif-deposit CGI script.	1545908.cif