Information card for entry 7114433

Structure parameters

• Formula: C15 H24 N4 Ti
• Calculated formula: C15 H24 N4 Ti
• SMILES: [Ti]12345(N6[CH]2=[CH]3[CH]4=[C]56C(c2n1ccc2)(C)C)(N(C)C)N(C)C
• Title of publication: Titanium and zirconium complexes supported by dipyrrolide ligandsElectronic supplementary information (ESI) available: Full experimental, NMR and analytical data. See http://www.rsc.org/suppdata/cc/b2/b208751k/
• Authors of publication: Novak, Andrew; Blake, Alexander J.; Wilson, Claire; Love, Jason B.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2796
• a: 10.3274 ± 0.0006 Å
• b: 12.3793 ± 0.0007 Å
• c: 25.3112 ± 0.0014 Å
• α: 90°
• β: 93.705 ± 0.001°
• γ: 90°
• Cell volume: 3229.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No