Information card for entry 1553125

Structure parameters

• Chemical name: 2,2-bis(η5-cyclopentadienyl)-3-trimethylsilyl-5-dimethylamino- 1-thia-2-zirconacyclopenta-3,4-diene
• Formula: C18 H25 N S Si Zr
• Calculated formula: C18 H25 N S Si Zr
• SMILES: [C]1(#[C]2C(=[S][Zr]3456789%1012([cH]1[cH]9[cH]8[cH]7[cH]%101)[cH]1[cH]3[cH]4[cH]5[cH]61)N(C)C)[Si](C)(C)C
• Title of publication: Sulfur-containing stable five-membered “cycloallene” complexes: 1-thia-2-zircona- and 1-thia-2-titanacyclopenta-3,4-dienes
• Authors of publication: Suzuki, Noriyuki; Asada, Takumi; Kawamura, Akiko; Masuyama, Yoshiro
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 681
• a: 15.471 ± 0.008 Å
• b: 9.164 ± 0.004 Å
• c: 14.06 ± 0.007 Å
• α: 90°
• β: 108.282 ± 0.006°
• γ: 90°
• Cell volume: 1892.8 ± 1.6 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No