Information card for entry 1517015

Structure parameters

• Formula: C22 H35 Cl3 Ti
• Calculated formula: C22 H35 Cl3 Ti
• SMILES: [Ti]1234(Cl)(Cl)(Cl)[c]56[c]1([c]2([c]3([c]45C[C@H](C=C[C@@H](C6)C(C)(C)C)C(C)(C)C)C)C)C.[Ti]1234(Cl)(Cl)(Cl)[c]56[c]1([c]2([c]3([c]45C[C@@H](C=C[C@H](C6)C(C)(C)C)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: 9.3969 ± 0.001 Å
• b: 11.5366 ± 0.0011 Å
• c: 11.951 ± 0.002 Å
• α: 103.627 ± 0.005°
• β: 97.146 ± 0.005°
• γ: 112.576 ± 0.005°
• Cell volume: 1128.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No