Information card for entry 7248350

Structure parameters

• Formula: C185 H235 O42 Ti13
• Calculated formula: C185 H235 O42 Ti13
• SMILES: c12c3cc(cc1Cc1c4c(cc(c1)C(C)(C)C)Cc1c5c(cc(c1)C(C)(C)C)Cc1c6c(cc(c1)C(C)(C)C)Cc1c7c(cc(c1)C(C)(C)C)Cc1c8c(cc(c1)C(C)(C)C)Cc1c9c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C3)O[Ti]13%10(O9)[O](C)[Ti]9%11(O8)(O7)[O]1[Ti]178%12[O]%13[Ti]%14(O6)(O5)(O[Ti]5%13(O2)(O4)[O]31[Ti]([OH2])(OC)([O]5C)([O]%10C)O8)[O]97[Ti]123([O]%12[Ti]4567Oc8c9cc(cc8Cc8c(c(cc(c8)C(C)(C)C)Cc8c%10c(cc(c8)C(C)(C)C)Cc8c%12c(cc(c8)C(C)(C)C)Cc8c%13c(cc(c8)C(C)(C)C)Cc8c%15c(cc(c8)C(C)(C)C)Cc8c%16c(cc(c8)C(C)(C)C)Cc8c(c(cc(c8)C(C)(C)C)C9)O[Ti]89(O%16)([O]6C)[O]7[Ti]67%16([O]%141)[O]35[Ti]1(O%12)(O%10)([O]2C)O[Ti]2(O%13)(O%15)([O]61)[O]87[Ti]([OH]2C)([OH2])([O]9C)(O%16)OC)O4)C(C)(C)C)O%11)C(C)(C)C
• Title of publication: Solvent-polarity-controlled assembly of polynuclear titanium-calixarene complexes: constructing isolated {Ti7}, {Ti13}, {Ti24} and {Tb2Ti13} clusters
• Authors of publication: Wang, Yanyan; Xiong, Ying; Liao, Wuping
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 17
• Pages of publication: 2287 - 2296
• a: 59.769 ± 0.0016 Å
• b: 25.6869 ± 0.0006 Å
• c: 37.7482 ± 0.001 Å
• α: 90°
• β: 112.768 ± 0.002°
• γ: 90°
• Cell volume: 53438 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.257
• Weighted residual factors for all reflections included in the refinement: 0.2885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No