Crystallography Open Database

Information card for entry 4114616

Preview

Coordinates	4114616.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-Chloro-1,2,3-tris(tri-tert-butylsilyl)cyclotrigermene
Formula	C36 H81 Cl Ge3 Si3
Calculated formula	C36 H81 Cl Ge3 Si3
SMILES	[Ge]1([Ge]([Ge]=1[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)Cl)[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	The First Halogen-Substituted Cyclotrigermenes: A Unique Halogen Walk over the Three-Membered Ring Skeleton and Facial Stereoselectivity in the Diels-Alder Reaction
Authors of publication	Akira Sekiguchi; Yutaka Ishida; Norihisa Fukaya; Masaaki Ichinohe; Nozomi Takagi; Shigeru Nagase
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	1158 - 1159
a	8.669 ± 0.0007 Å
b	12.993 ± 0.0009 Å
c	20.867 ± 0.0007 Å
α	89.037 ± 0.004°
β	79.917 ± 0.004°
γ	81.937 ± 0.003°
Cell volume	2291.1 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1828
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114616.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114616.cif
67948	2012-10-09	cif/ Adding structures of 4114616 via cif-deposit CGI script.	4114616.cif