Crystallography Open Database

Information card for entry 4109101

Preview

Coordinates	4109101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H58 P4 Si4 Ti
Calculated formula	C36 H58 P4 Si4 Ti
SMILES	[Ti]12345([SiH]([H]1)(c1ccccc1)[Si](c1ccccc1)([SiH]2([H]5)c1ccccc1)[SiH2]c1ccccc1)([P](C)(C)CC[P]3(C)C)[P](C)(C)CC[P]4(C)C
Title of publication	Titanium-Catalyzed Dehydrocoupling of Silanes: Direct Conversion of Primary Monosilanes to Titanium(0) Oligosilane Complexes with Agostic α-Si-H...Ti Interactions
Authors of publication	Michael D. Spencer; Quinetta D. Shelby; Gregory S. Girolami
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1860 - 1861
a	11.8357 ± 0.0003 Å
b	18.8226 ± 0.0005 Å
c	18.9559 ± 0.0006 Å
α	90°
β	95.102 ± 0.001°
γ	90°
Cell volume	4206.2 ± 0.2 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 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	0.1291
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for all reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections	0.755
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109101.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109101.cif
57853	2012-05-22	cif/ Adding structures of 4109101 via cif-deposit CGI script.	4109101.cif