Information card for entry 4340028

Structure parameters

• Formula: C72 H76 O22 Ti6
• Calculated formula: C72 H76 O22 Ti6
• SMILES: c1cccc2c1c(c1ccccc1c2)C1=[O][Ti]234(Oc5ccccc5[O]3[Ti]35([O]62[Ti]278(Oc9ccccc9[O]7[Ti]79%10([O]=C(O[Ti]%11([O]2C(C)C)(Oc2ccccc2[O]7%11)(OC(C)C)[O]8%10[Ti]26([O]3c3c(O2)cccc3)(O9)[O]4C(C)C)c2c3ccccc3cc3ccccc23)OC(C)C)O5)(O1)OC(C)C)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: 10.5478 ± 0.0017 Å
• b: 13.3791 ± 0.0018 Å
• c: 14.9213 ± 0.0014 Å
• α: 62.925 ± 0.007°
• β: 76.066 ± 0.009°
• γ: 86.708 ± 0.01°
• Cell volume: 1816.4 ± 0.4 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: 0.0548
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No