Information card for entry 4306422

Structure parameters

• Common name: Ti Cluster
• Formula: C30 H70 N12 O11 Ti4
• Calculated formula: C30 H70 N12 O11 Ti4
• SMILES: C(C)(C)O[Ti]123([N](=N#N)[Ti]4([N]1=N#N)(OC(C)C)(OC(C)C)[O](C(C)C)[Ti]15([N](=N#N)[Ti]([N]1=N#N)(OC(C)C)(OC(C)C)([O]2C(C)C)[O]354)(OC(C)C)OC(C)C)OC(C)C
• Title of publication: Facile Synthesis of Monoazidotitanium Isopropoxides
• Authors of publication: Sukesh Shekar; Brendan Twamley; Rudolf J. Wehmschulte
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10804 - 10806
• a: 12.4138 ± 0.0015 Å
• b: 14.9548 ± 0.0018 Å
• c: 13.2278 ± 0.0016 Å
• α: 90°
• β: 91.892 ± 0.003°
• γ: 90°
• Cell volume: 2454.3 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No