Information card for entry 7037539

Structure parameters

• Formula: C108 H140 Cl4 O54 Ti13
• Calculated formula: C108 H140 Cl4 O54 Ti13
• SMILES: c12c(cccc1)C1=[O][Ti]3456OC7c8c(C9=[O][Ti]%10%11%12%13[O]=C%14c%15c(cccc%15)C%15=[O][Ti]%16%17%18%19[O]=C%20c%21c(C%22=[O][Ti]%23%24%25%26[O]=C2O[Ti]2([O]=C%27[O]%23[Ti](O%22)(Oc%22c%27cc(cc%22)Cl)([O]%24C(C)C)(OC(C)C)OC(C)C)([O]%25[Ti]%22%23%24([O]([Ti](O%26)(OC(C)C)([O]=7)([O]=C7[O]3[Ti](O1)(Oc1c7cc(cc1)Cl)(OC(C)C)(OC(C)C)[O]4C(C)C)[O]5%22)[Ti](O%13)(OC(C)C)(O%20)([O]=C1[O]%16[Ti](O%15)(Oc3c1cc(cc3)Cl)(OC(C)C)(OC(C)C)[O]%17C(C)C)[O]%18%23)[O]%12[Ti](O%14)([O]=C1[O]%10[Ti](O9)(Oc3c1cc(cc3)Cl)(OC(C)C)(OC(C)C)[O]%11C(C)C)(O6)(OC(C)C)[O]2%24)(O%19)OC(C)C)cccc%21)cccc8
• Title of publication: Two Ti13-oxo-clusters showing non-compact structures, film electrode preparation and photocurrent properties.
• Authors of publication: Hou, Jin-Le; Luo, Wen; Wu, Yin-Yin; Su, Hu-Chao; Zhang, Guang-Lin; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 19829 - 19835
• a: 25.876 ± 0.003 Å
• b: 25.876 ± 0.003 Å
• c: 43.429 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 29079 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No