Crystallography Open Database

Information card for entry 1545914

Preview

Coordinates	1545914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H57 Br N6 Ni Si3
Calculated formula	C43 H57 Br N6 Ni 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.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	12.702 ± 0.003 Å
b	18.819 ± 0.005 Å
c	18.915 ± 0.005 Å
α	90°
β	105.63 ± 0.004°
γ	90°
Cell volume	4354.2 ± 1.9 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.158
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	1545914.cif