Information card for entry 7120510

Structure parameters

• Formula: C124 H232 O44 Ti12
• Calculated formula: C124 H232 O44 Ti12
• SMILES: [Ti]1234(Oc5c6[O]71[Ti]1([O]2C(C)C)([O]4[Ti]7(Oc2c4O[Ti]789([O]%10%11[Ti]%12([O]8C(C)C)([O]9[Ti]%10(Oc8c9O[Ti]%10%13%14([O]%15%16[Ti]%17([O]%10C(C)C)([O]%14[Ti]%15(Oc%10c%14O[Ti]%15%18%19([O]%20%21[Ti]%22([O]%15C(C)C)([O]%19[Ti]%20(Oc5c5cc6C(c2cc(C(c8cc(C(c%10cc(C5CCC)c%14%21)CCC)c9%16)CCC)c4%11)CCC)([O]%18C(C)C)([O]%22C(C)C)OC(C)C)(OC(C)C)OC(C)C)OC(C)C)([O]%13C(C)C)(OC(C)C)[O]%17C(C)C)(OC(C)C)OC(C)C)OC(C)C)([O]7C(C)C)(OC(C)C)[O]%12C(C)C)(OC(C)C)OC(C)C)OC(C)C)([O]3C(C)C)([O]1C(C)C)OC(C)C)(OC(C)C)OC(C)C)OC(C)C
• Title of publication: Monomeric bowl-like pyrogallol[4]arene Ti12 coordination complex
• Authors of publication: Su, Kongzhao; Wu, Mingyan; Tan, Yan-Xi; Wang, Wenjing; Yuan, Daqiang; Hong, Maochun
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 26.0409 ± 0.0004 Å
• b: 26.3363 ± 0.0003 Å
• c: 25.2441 ± 0.0004 Å
• α: 90°
• β: 113.554 ± 0.002°
• γ: 90°
• Cell volume: 15870.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1063
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No