Information card for entry 8107572

Structure parameters

• Formula: C27 H27 Cl2 N3 O6 Ti
• Calculated formula: C27 H27 Cl2 N3 O6 Ti
• SMILES: c12c(cc(cc1Cl)C)C[N]13Cc4c(c(cc(c4)C)Cl)O[Ti]453([N](CC1)(C)C)([n]1c(cccc1C(=O)O5)C(=O)O4)O2
• Title of publication: The crystal structure of 6,6′-(((2-(dimethylamino)ethyl)azanediyl)bis(methylene))bis(2-chloro-4-methyl phenolate-κ 4 N,N′,O,O′)-(pyridine-2,6-dicarboxylato-N,O,O′)-titanium(IV), C27H27Cl2N3O6Ti
• Authors of publication: Yang, Mingjun; Wang, Canghai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 817 - 819
• a: 11.609 ± 0.004 Å
• b: 21.476 ± 0.007 Å
• c: 13.504 ± 0.004 Å
• α: 90°
• β: 109.881 ± 0.009°
• γ: 90°
• Cell volume: 3166.1 ± 1.8 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0742
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No