Information card for entry 7033119

Structure parameters

• Formula: C76 H126 Cl2 N2 Nd2 O42 Ti10
• Calculated formula: C76 H120 Cl2 N2 Nd2 O42 Ti10
• SMILES: c1cccc2c1c(c1ccccc1c2)C1=[O][Nd]2345([N]#CC)(OCl(=[O]2)(=O)=O)[O]2[Ti]678(O1)[O]1[Ti]9%10([O]6C(C)C)([O]6[Nd]%11%12%13%14([N]#CC)([O]=C(O[Ti]%15%16%17%18[O]%19[Ti]%20([O]4[Ti]4([O]38)(OC(C)C)[O]3[Ti]([O]%12%17)(OC(C)C)([O]%14[Ti]13([O]7C(C)C)([O]%10C(C)C)OC(C)C)[O]%204)(OC(C)C)([O](C(C)C)[Ti]1%19([O]5[Ti]32(OC(C)C)[O]1[Ti]6([O]%13%18)(OC(C)C)[O]93)(OC(C)C)[O]%16C(C)C)[O]%15C(C)C)c1c2ccccc2cc2ccccc12)OCl(=[O]%11)(=O)=O)OC(C)C.O.O
• Title of publication: Fluorescence and energy transfer properties of heterometallic lanthanide-titanium oxo clusters coordinated with anthracenecarboxylate ligands.
• Authors of publication: Wang, Sheng; Su, Hu-Chao; Yu, Lan; Zhao, Xiao-Wei; Qian, Li-Wen; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1882 - 1888
• a: 14.89 ± 0.003 Å
• b: 14.976 ± 0.003 Å
• c: 15.484 ± 0.003 Å
• α: 64.46 ± 0.03°
• β: 77.29 ± 0.03°
• γ: 63.9 ± 0.03°
• Cell volume: 2795.8 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1509
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No