Crystallography Open Database

Information card for entry 4107596

Preview

Coordinates	4107596.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tip3Me2-Chlorocyclotrisilan
Chemical name	rac-1-Chloro-1,2,2-tris(2,4,6-triisopropylpheny)-3,3-methyl- cyclotrisilan
Formula	C47 H75 Cl Si3
Calculated formula	C47 H75 Cl Si3
SMILES	[Si]1([Si]([Si]1(C)C)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(Cl)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Syntheses of Trisila Analogues of Allyl Chlorides and Their Transformations to Chlorocyclotrisilanes, Cyclotrisilanides, and a Trisilaindane
Authors of publication	Kai Abersfelder; David Scheschkewitz
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4114 - 4121
a	14.135 ± 0.001 Å
b	17.7858 ± 0.0013 Å
c	20.6446 ± 0.0015 Å
α	69.997 ± 0.001°
β	75.569 ± 0.001°
γ	89.749 ± 0.002°
Cell volume	4704.4 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
178821 (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 4/10/75.	4107596.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107596.cif
55282	2012-05-04	cif/ Adding structures of 4107596 via cif-deposit CGI script.	4107596.cif