Information card for entry 1517014

Structure parameters

• Formula: C32 H50 F2 Ti
• Calculated formula: C32 H50 F2 Ti
• SMILES: [C@@H]1(C=C[C@H](C(C)(C)C)C[c]23[c]4([c]5([c]6([c]2(C1)[Ti]12783456([c]3([c]1([c]2([c]7([c]83C)C)C)C)C)(F)F)C)C)C)C(C)(C)C
• Title of publication: Reactivity of functionalised decamethyltitanocenes: Synthesis and structure of chiral monocyclopentadienyl titanium halogenides
• Authors of publication: Vladimir V. Burlakov; Konstantin A. Lyssenko; Anke Spannenberg; Wolfgang Baumann; Perdita Arndt; Vladimir B. Shur; Uwe Rosenthal
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 401
• Pages of publication: 76 - 80
• a: 10.394 ± 0.0001 Å
• b: 15.2446 ± 0.0002 Å
• c: 18.0777 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2864.45 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No