Information card for entry 2212317

Structure parameters

• Common name: 3,5-2NO~2~-salicylato dimethyltitanocene
• Chemical name: (3,5-Dinitrosalicylato-κ^2^O^1^,O^2^)bis(η^5^- methylcyclopentadienyl)titanium(IV)
• Formula: C19 H16 N2 O7 Ti
• Calculated formula: C19 H16 N2 O7 Ti
• SMILES: [Ti]123456789(OC(=O)c%10c(O1)c(N(=O)=O)cc(c%10)N(=O)=O)([cH]1[cH]2[c]3([cH]4[cH]51)C)[cH]1[cH]9[c]8([cH]7[cH]61)C
• Title of publication: (3,5-Dinitrosalicylato-κ^2^<i>O</i>^1^,<i>O</i>^2^)bis(η^5^-methylcyclopentadienyl)titanium(IV)
• Authors of publication: Fang Xu; Zi-Wei Gao; Cai-Yun Zhang; Ling-Xiang Gao; Jin-Ling Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m540 - m541
• a: 7.9457 ± 0.0009 Å
• b: 8.1111 ± 0.0009 Å
• c: 28.409 ± 0.003 Å
• α: 90°
• β: 95.394 ± 0.001°
• γ: 90°
• Cell volume: 1822.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes