Information card for entry 1553123

Structure parameters

• Chemical name: 2,2-bis(eta-5-cyclopentadienyl)-3-trimethylsilyl-5-dimethylamino-1-thia-2-zirconacyclopenta-3,4-diene
• Formula: C23 H35 N S Si Ti
• Calculated formula: C23 H35 N S Si Ti
• SMILES: [Ti]123456789%10([S]=C([C]2#[C]1[Si](C)(C)C(C)(C)C)N(CC)CC)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101
• 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: 18.029 ± 0.008 Å
• b: 9.695 ± 0.004 Å
• c: 14.246 ± 0.007 Å
• α: 90°
• β: 110.517 ± 0.008°
• γ: 90°
• Cell volume: 2332.1 ± 1.8 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: 0.0952
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No