Information card for entry 4074496

Structure parameters

• Common name: Ti(dmpm-mes)(NMe2)2
• Formula: C33 H44 N4 Ti
• Calculated formula: C33 H44 N4 Ti
• SMILES: [Ti]12345(N6[C]2(=[CH]3[CH]4=[C]56c2c(C)cc(C)cc2C)C(C)(C)c2n1c(cc2)c1c(C)cc(C)cc1C)(N(C)C)N(C)C
• Title of publication: Synthesis, Structure, and Hydroamination Kinetics of (2,2‘-Diaryldipyrrolylmethane)- and Bis(2-arylpyrrolyl)titanium Complexes
• Authors of publication: Swartz, Douglas L.; Odom, Aaron L.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 6125
• a: 8.84 ± 0.004 Å
• b: 30.94 ± 0.013 Å
• c: 11.113 ± 0.005 Å
• α: 90°
• β: 98.779 ± 0.008°
• γ: 90°
• Cell volume: 3004 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2849
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.3091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No