Information card for entry 4071668

Structure parameters

• Formula: C31 H46 O Si Ti
• Calculated formula: C31 H46 O Si Ti
• SMILES: C(=C\[Si](C)(C)C)(c1ccccc1)/[Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)O
• Title of publication: Synthesis and Reactions of Cp*2Hf(η2-PhC2SiMe3) with Water and Carbon Dioxide†
• Authors of publication: Beweries, Torsten; Burlakov, Vladimir V.; Peitz, Stephan; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3954
• a: 9.1336 ± 0.0004 Å
• b: 10.3287 ± 0.0004 Å
• c: 16.5723 ± 0.0007 Å
• α: 93.569 ± 0.003°
• β: 104.347 ± 0.003°
• γ: 107.04 ± 0.003°
• Cell volume: 1432.72 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.041
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No