Information card for entry 4116002

Structure parameters

• Formula: C45 H80 Si7
• Calculated formula: C45 H80 Si7
• SMILES: [Si]1(c2ccccc12)(c1c(cc(cc1C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: The First Stable Heteracyclopropabenzene: Synthesis and Crystal Structure of a Silacyclopropabenzene
• Authors of publication: Ken Hatano; Norihiro Tokitoh; Nozomi Takagi; Shigeru Nagase
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 4829 - 4830
• a: 11.9775 ± 0.0004 Å
• b: 22.9899 ± 0.0006 Å
• c: 9.9059 ± 0.0004 Å
• α: 95.675 ± 0.002°
• β: 107.604 ± 0.0007°
• γ: 76.798 ± 0.002°
• Cell volume: 2529.94 ± 0.15 ų
• Cell temperature: 93.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No