Information card for entry 7011757

Structure parameters

• Formula: C21 H48 N2 P2 Ti
• Calculated formula: C21 H48 N2 P2 Ti
• SMILES: [Ti]1(N=P(CCCP(=N1)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)C
• Title of publication: Ansa-di(phosphaneiminato)titanium chelates: novel isolobal analogues of ansa-titanocene derivatives
• Authors of publication: Ulrich Siemeling; Lars Kölling; Anja Stammler; Hans-Georg Stammler
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 3277 - 3279
• a: 8.778 ± 0.0001 Å
• b: 17.111 ± 0.0002 Å
• c: 17.448 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2620.7 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No