Information card for entry 4082193

Structure parameters

• Chemical name: C5Me5Ti(PhDIPA)(NOtBu)
• Formula: C27 H43 N3 O Ti
• Calculated formula: C27 H43 N3 O Ti
• SMILES: [Ti]12345(=NOC(C)(C)C)([N](=C(N1C(C)C)c1ccccc1)C(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Synthesis and Reactions of a Cyclopentadienyl-Amidinate Titaniumtert-Butoxyimido Compound
• Authors of publication: Groom, Laura R.; Schwarz, Andrew D.; Nova, Ainara; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7520
• a: 16.6135 ± 0.0002 Å
• b: 17.1813 ± 0.0002 Å
• c: 19.3943 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5535.94 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No