Information card for entry 7110638

Structure parameters

• Formula: C44 H57 N O3 Ti3
• Calculated formula: C44 H57 N O3 Ti3
• SMILES: [Ti]1234567(O[Ti]89%10%11(O[Ti]%12%13%14%151(N2c1ccccc1)(O4)[c]1([c]%12([c]%13([c]%15([c]%141C)C)C)C)C)([c]1([c]8([c]9([c]%11([c]%101C)C)C)C)C)/C=C/c1ccccc1)[c]1([c]5([c]6([c]7([c]31C)C)C)C)C
• Title of publication: Photochemical incorporation of N-benzylidene(phenyl)amine into the complex [{Ti(η5-C5Me5)(η-O)}3(μ3-CH)] as a model of the titanium oxide surface†
• Authors of publication: Gómez-Sal, Pilar; Martín, Avelino; Mena, Miguel; del Carmen Morales, María; Santamaría, Cristina
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 18
• Pages of publication: 1839
• a: 11.486 ± 0.001 Å
• b: 12.559 ± 0.001 Å
• c: 16.049 ± 0.001 Å
• α: 87.64 ± 0.01°
• β: 89.82 ± 0.01°
• γ: 82.87 ± 0.01°
• Cell volume: 2295.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.2807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No