Information card for entry 4073150

Structure parameters

• Formula: C40 H36 Cl2 N4 Ti
• Calculated formula: C40 H36 Cl2 N4 Ti
• SMILES: [Ti]1(Cl)(Cl)(N(c2c3ccccc3c3ccccc3c2N1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)([n]1ccccc1)[n]1ccccc1
• Title of publication: Imido and Organometallic-Amido Titanium(IV) Complexes of a Chelating Phenanthrenediamide Ligand
• Authors of publication: Ketterer, Nicole A.; Ziller, Joseph W.; Rheingold, Arnold L.; Heyduk, Alan F.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5330
• a: 34.856 ± 0.007 Å
• b: 13.879 ± 0.003 Å
• c: 15.984 ± 0.003 Å
• α: 90°
• β: 107.438 ± 0.003°
• γ: 90°
• Cell volume: 7377 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.1202
• Weighted residual factors for significantly intense reflections: 0.2976
• Weighted residual factors for all reflections included in the refinement: 0.3018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No