Information card for entry 7034579

Structure parameters

• Formula: C38 H44 O P Ti
• Calculated formula: C38 H44 O P Ti
• SMILES: c1(c(cccc1)P(c1ccccc1)c1ccccc1)O[Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• 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: 12.8912 ± 0.0004 Å
• b: 16.8203 ± 0.0005 Å
• c: 15.6003 ± 0.0005 Å
• α: 90°
• β: 107.636 ± 0.002°
• γ: 90°
• Cell volume: 3223.69 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No