Information card for entry 4340027

Structure parameters

• Formula: C108 H96 O24 Ti6
• Calculated formula: C108 H96 O24 Ti6
• SMILES: O1[Ti]234([O]=C(O[Ti]567([O]2[Ti]28(OC(C)C)([O]=C(O[Ti]9%10(OC(=[O][Ti]%11%12(OC(=[O][Ti]([O]=C1c1c%13ccccc%13cc%13ccccc1%13)(OC(C)C)([O]35)([O]4%11)[O]%10%12)c1c3ccccc3cc3ccccc13)([O]29)OC(C)C)c1c2ccccc2cc2ccccc12)([O]68)OC(C)C)c1c2ccccc2cc2ccccc12)[O]=C(O7)c1c2ccccc2cc2ccccc12)OC(C)C)c1c2ccccc2cc2c1cccc2)OC(C)C
• Title of publication: Titanium-oxo cluster with 9-anthracenecarboxylate antennae: a fluorescent and photocurrent transfer material.
• Authors of publication: Wu, Yin-Yin; Lu, Xiao-Wen; Qi, Miao; Su, Hu-Chao; Zhao, Xiao-Wei; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7233 - 7240
• a: 12.603 ± 0.003 Å
• b: 14.032 ± 0.004 Å
• c: 15.632 ± 0.004 Å
• α: 110.439 ± 0.005°
• β: 92.154 ± 0.006°
• γ: 101.334 ± 0.005°
• Cell volume: 2522.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No