Information card for entry 7026825

Structure parameters

• Chemical name: bis(2-(pyridin-2-yl)pyridinium) hexafluorotitanate(IV) nitromethane solvate
• Formula: C21 H21 F6 N5 O2 Ti
• Calculated formula: C21 H21 F6 N5 O2 Ti
• SMILES: [Ti](F)(F)(F)(F)([F-])[F-].n1ccccc1c1[nH+]cccc1.n1ccccc1c1[nH+]cccc1.O=N(=O)C
• Title of publication: Taking TiF4 complexes to extremes‒the first examples with phosphine co-ligands.
• Authors of publication: Jura, Marek; Levason, William; Petts, Edmund; Reid, Gillian; Webster, Michael; Zhang, Wenjian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10264 - 10271
• a: 8.18 ± 0.006 Å
• b: 28.488 ± 0.008 Å
• c: 10.674 ± 0.006 Å
• α: 90°
• β: 111.12 ± 0.05°
• γ: 90°
• Cell volume: 2320 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.072
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No