Crystallography Open Database

Information card for entry 1545910

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Structure parameters

Formula	C44 H60 Mg N6 Si3
Calculated formula	C44 H60 Mg N6 Si3
SMILES	[Si](C([Mg]123C)([Si](C)(c4[n]1c1ccccc1n4C(C)C)C)[Si](C)(C)c1[n]2c2c(n1C(C)C)cccc2)(C)(C)c1[n]3c2ccccc2n1C(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	12.834 ± 0.0011 Å
b	17.1903 ± 0.0015 Å
c	20.4108 ± 0.0018 Å
α	90°
β	98.1684 ± 0.0013°
γ	90°
Cell volume	4457.4 ± 0.7 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545910.cif
195898	2017-05-03	cif/ Adding structures of 1545908, 1545909, 1545910, 1545911, 1545912, 1545913, 1545914, 1545915 via cif-deposit CGI script.	1545910.cif