Information card for entry 2006731

Structure parameters

• Chemical name: N-Hydro-4-methylpyridinium Pentachloro(4-methylpyridino)titanate(IV) Acetonitrile at 143K
• Formula: C14 H18 Cl5 N3 Ti
• Calculated formula: C14 H18 Cl5 N3 Ti
• SMILES: c1cc(cc[n]1[Ti](Cl)(Cl)(Cl)(Cl)Cl)C.c1cc(cc[nH+]1)C.C(#N)C
• Title of publication: 4-Methylpyridinium Pentachloro(4-methylpyridine-<i>N</i>)titanate(IV) Acetonitrile Solvate at 143K
• Authors of publication: Hensen, Karl; Pickel, Peter; Lemke, Alexander; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1583 - 1585
• a: 7.1807 ± 0.0001 Å
• b: 10.8165 ± 0.0002 Å
• c: 12.6864 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 985.35 ± 0.03 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.0681
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes