Information card for entry 4340869

Structure parameters

• Formula: C59 H76 F6 N4 O3 S Ti4
• Calculated formula: C41 H61 F3 N4 O3 S Ti4
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]167892345N2[Ti]345%10%11%12%138([c]8([c]3([c]4([c]5([c]%108C)C)C)C)C)N3[Ti]458%10%147%12([c]7([c]%10([c]8([c]5([c]47C)C)C)C)C)(N1[Ti]145792%133%14[c]2([c]1([c]4([c]5([c]72C)C)C)C)C)[NH]6%11)C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Partial hydrogenation of a tetranuclear titanium nitrido complex with ammonia borane.
• Authors of publication: Caballo, Jorge; González-Moreiras, Mariano; Greño, Maider; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 8851 - 8853
• a: 11.101 ± 0.001 Å
• b: 19.791 ± 0.002 Å
• c: 27.531 ± 0.003 Å
• α: 90°
• β: 95.044 ± 0.008°
• γ: 90°
• Cell volume: 6025.1 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.1371
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No