Information card for entry 4345457

Structure parameters

• Formula: C37 H59 Cl N2 P2 Ti
• Calculated formula: C37 H59 Cl N2 P2 Ti
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1=C(C)C=C(C)N(c2c(cccc2C(C)C)C(C)C)[Ti]21(=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: 17.5957 ± 0.0009 Å
• b: 17.4527 ± 0.0006 Å
• c: 12.8529 ± 0.0007 Å
• α: 90°
• β: 104.503 ± 0.004°
• γ: 90°
• Cell volume: 3821.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No