Information card for entry 4345458

Structure parameters

• Formula: C37 H59 Cl N2 P2 Ti
• Calculated formula: C37 H59 Cl N2 P2 Ti
• SMILES: [Ti]12([N](c3c(cccc3C(C)C)C(C)C)=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)(=P[P]2(C(C)(C)C)C(C)(C)C)Cl
• Title of publication: Reactions of Lithiated Diphosphanes R2P-P(SiMe3)Li (R = tBu and iPr) with [(Me)NacnacTiCl2·THF] and [(Me)NacnacTiCl3]. Formation and Structure of Titanium(III) and Titanium(IV) β-Diketiminato Complexes Bearing the Side-on Phosphanylphosphido and Phosphanylphosphinidene Functionalities.
• Authors of publication: Ponikiewski, Ł; Ziółkowska, A; Pikies, J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1094 - 1103
• a: 9.4241 ± 0.0019 Å
• b: 9.931 ± 0.002 Å
• c: 20.442 ± 0.004 Å
• α: 84.43 ± 0.03°
• β: 85.85 ± 0.03°
• γ: 75.07 ± 0.03°
• Cell volume: 1837.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1874
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.2853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No