Information card for entry 4073152

Structure parameters

• Formula: C48 H55 N5 O Ti
• Calculated formula: C48 H55 N5 O Ti
• SMILES: [Ti]1(N(c2c(N1c1cc(cc(c1)C)C)c1c(c3c2cccc3)cccc1)c1cc(cc(c1)C)C)([n]1ccccc1)([n]1ccccc1)=NC(C)(C)C.CCOCC
• 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: 13.634 ± 0.005 Å
• b: 20.831 ± 0.007 Å
• c: 16.889 ± 0.006 Å
• α: 90°
• β: 110.676 ± 0.005°
• γ: 90°
• Cell volume: 4488 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.112
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No