Information card for entry 2211134

Structure parameters

• Common name: salicylato dimethyltitanocene
• Chemical name: Bis(η^5^-methylcyclopentadienyl)(salicylato-κ^2^O,O')titanium(IV)
• Formula: C19 H18 O3 Ti
• Calculated formula: C19 H18 O3 Ti
• SMILES: [Ti]123456789(OC(=O)c%10c(O1)cccc%10)([c]1([cH]5[cH]4[cH]3[cH]21)C)[c]1([cH]6[cH]7[cH]8[cH]91)C
• Title of publication: Bis(η^5^-methylcyclopentadienyl)(salicylato-κ^2^<i>O</i>,<i>O</i>')titanium(IV)
• Authors of publication: Fang Xu; Zi-Wei Gao; Ling-Xiang Gao; Jin-Ling Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m2811 - m2812
• a: 15.768 ± 0.009 Å
• b: 12.437 ± 0.007 Å
• c: 15.877 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3114 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes