Information card for entry 4088777

Structure parameters

• Formula: C29 H17 B Cl2 F10 Ti
• Calculated formula: C29 H17 B Cl2 F10 Ti
• SMILES: [Ti]123456789(Cl)([Cl][B]([c]%103[cH]2[c]1([c]15cccc[c]4%101)C(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Borata-Alkene Derived Syntheses of (F5C6)2B-Substituted Bis(indenyl) Group 4 Metal Complexes
• Authors of publication: Kohrt, Sonja; Kehr, Gerald; Daniliuc, Constantin G.; Rojas, René S.; Rieger, Bernhard; Troll, Carsten; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 16
• Pages of publication: 2689
• a: 11.9427 ± 0.0002 Å
• b: 12.3693 ± 0.0002 Å
• c: 18.9366 ± 0.0004 Å
• α: 90°
• β: 105.16 ± 0.001°
• γ: 90°
• Cell volume: 2700.02 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No