Information card for entry 4114621

Structure parameters

• Chemical name: 7-Iodo-3,4-dimethyl-1,6,7-tris(tri-tert-butylsilyl)- 1,6,7-trigermabicyclo[4.1.0]hept-3-ene
• Formula: C42 H91 Ge3 I Si3
• Calculated formula: C42 H91 Ge3 I Si3
• SMILES: I[Ge]1([Ge]2([Ge]1([Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)CC(=C(C2)C)C)[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
• 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: 13.531 ± 0.0009 Å
• b: 31.353 ± 0.001 Å
• c: 13.455 ± 0.0009 Å
• α: 90°
• β: 116.705 ± 0.003°
• γ: 90°
• Cell volume: 5099.2 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0973
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No