Information card for entry 7718177

Structure parameters

• Formula: C31 H38 N2 Ti2
• Calculated formula: C31 H38 N2 Ti2
• Title of publication: Isolation of the Parent Triplet Titanocene via NHC Stabilisation
• Authors of publication: Meyer, Felix; Demeshko, Serhiy; Golz, Christopher; Townrow, Oliver; Fischer, Malte
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• a: 10.1419 ± 0.001 Å
• b: 23.0775 ± 0.0019 Å
• c: 11.0969 ± 0.0012 Å
• α: 90°
• β: 99.494 ± 0.003°
• γ: 90°
• Cell volume: 2561.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No