Information card for entry 7709492

Structure parameters

• Formula: C99 H76 N16 O61 Ti15
• Calculated formula: C99 H76 N16 O61 Ti15
• SMILES: [Ti]1234([O]5[Ti]67([O]8[Ti]9%10%11([O]%12[Ti]%13%14([O]%15[Ti]%16%17%18([O]1[Ti]58%12%15([O]=CO%17)O[Ti]158%12%15[O]%17[Ti]%19%20(O2)([O]%12[Ti]2(O%16)([O]8[Ti]8%12(O%13)([O]5[Ti]5(O9)([O]1[Ti]1%17(O6)([O]=CO%20)OC(=O)c6[n]1cccc6)(OC(=O)c1[n]5cccc1)[O]=CO8)OC(=O)c1[n]%12cccc1)(O[Ti]15(O[Ti]68(O%19)(OC(=O)c9[n]6cccc9)OC(=O)c6[n]8cccc6)(OC(=O)c6[n]1cccc6)OC(=O)c1[n]5cccc1)OC(=O)c1[n]2cccc1)[O]=CO%15)OC(=O)c1[n]%18cccc1)(O[Ti]12(O%10)(OC(=O)c5[n]1cccc5)OC(=O)c1[n]2cccc1)OC(=O)c1[n]%14cccc1)OC(=O)c1[n]%11cccc1)([O]=CO3)OC(=O)c1[n]7cccc1)OC(=O)c1[n]4cccc1.N(CC)CC
• Title of publication: Syntheses, structures and ligand binding modes of titanium-oxide complexes of 2-picolinate
• Authors of publication: Gao, Chang; Liu, Caiyun; Said, Amir; Niu, Huihui; Wang, Dexin; Wang, Guo; Tung, Chen-Ho; Wang, Yifeng
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 15.9539 ± 0.0006 Å
• b: 17.4707 ± 0.0009 Å
• c: 29.0128 ± 0.0009 Å
• α: 89.709 ± 0.003°
• β: 80.24 ± 0.003°
• γ: 81.263 ± 0.004°
• Cell volume: 7875.3 ± 0.6 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.159
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2232
• Weighted residual factors for all reflections included in the refinement: 0.2729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No