Information card for entry 7034581

Structure parameters

• Formula: C22 H28 O P Ti
• Calculated formula: C22 H28 O P Ti
• SMILES: c12c(cccc1)[P](C(C)C)(C(C)C)[Ti]13456789([cH]%10[cH]1[cH]3[cH]4[cH]5%10)([cH]1[cH]9[cH]8[cH]7[cH]61)O2
• Title of publication: Titanocene(iii) complexes with 2-phosphinoaryloxide ligands for the catalytic dehydrogenation of dimethylamine borane.
• Authors of publication: Klahn, Marcus; Hollmann, Dirk; Spannenberg, Anke; Brückner, Angelika; Beweries, Torsten
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12103 - 12111
• a: 20.1401 ± 0.0007 Å
• b: 9.5333 ± 0.0003 Å
• c: 10.0967 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1938.58 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No