Information card for entry 7718940

Structure parameters

• Formula: C66 H114 N12 O Ti2
• Calculated formula: C66 H114 N12 O Ti2
• Title of publication: Reactivity of titanium pyrazolates towards CO₂, CS₂ and N₂O.
• Authors of publication: Kracht, Felix; Mayer, Sophie; Maichle-Mössmer, Cäcilia; Anwander, Reiner
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 28
• Pages of publication: 10890 - 10897
• a: 19.2439 ± 0.0011 Å
• b: 19.2439 ± 0.0011 Å
• c: 19.2439 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7126.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2387
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No