Information card for entry 7004435

Structure parameters

• Formula: C22 H36 N4 Ti
• Calculated formula: C22 H36 N4 Ti
• SMILES: [Ti]12345(N6[CH]3=[CH]2[CH]4=[C]56C2(CC(C)(C)CC(C)(C)C2)c2n1ccc2)(N(C)C)N(C)C
• Title of publication: Effects of 5,5-substitution on dipyrrolylmethane ligand isomerization
• Authors of publication: Swartz II, Douglas L.; Odom, Aaron L.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 32
• Pages of publication: 4254 - 4258
• a: 21.3114 ± 0.0002 Å
• b: 8.5814 ± 0.0001 Å
• c: 12.2398 ± 0.0001 Å
• α: 90°
• β: 98.185 ± 0.001°
• γ: 90°
• Cell volume: 2215.63 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No