Information card for entry 4073151

Structure parameters

• Formula: C42 H50 Cl N3 Si2 Ti
• Calculated formula: C42 H50 Cl N3 Si2 Ti
• SMILES: [Ti]1(Cl)(N(c2c3ccccc3c3ccccc3c2N1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)N([Si](C)(C)C)[Si](C)(C)C.c1ccccc1
• 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: 11.3545 ± 0.0016 Å
• b: 12.053 ± 0.0018 Å
• c: 16.572 ± 0.002 Å
• α: 84.444 ± 0.003°
• β: 72.678 ± 0.003°
• γ: 69.857 ± 0.002°
• Cell volume: 2032.6 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No