Information card for entry 4301858

Structure parameters

• Formula: C72 H88 Cl4 Gd8 N12 O64
• Calculated formula: C72 H56 Cl4 Gd8 N12 O64
• SMILES: c1cc(cnc1)C(=O)O[Gd]12345([OH]6[Gd]789([OH]1[Gd]1%10([OH]7[Gd]6([OH]21)([O]=C(c1cnccc1)O9)(OC(=[O]3)c1cccnc1)([OH2])([OH2])[O]=C(c1cccnc1)O%10)([O]=C(c1cccnc1)O8)([OH2])([OH2])OC(c1ccc[n](c1)[Gd]1236([OH]7[Gd]89%10([OH]1[Gd]1%11([OH]8[Gd]7([OH]21)([O]=C(c1cnccc1)O%10)(OC(c1cccnc1)=[O]%11)([O]=C(c1cccnc1)O6)([OH2])[OH2])([O]=C(c1ccc[n]4c1)O3)(OC(c1cccnc1)=[O]9)([OH2])[OH2])([OH2])([OH2])[OH2])(OC(=O)c1cccnc1)[O])=[O]5)([OH2])([OH2])[OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Hydrolytic Synthesis and Structural Characterization of Lanthanide Hydroxide Clusters Supported by Nicotinic Acid
• Authors of publication: Xiang-Jian Kong; La-Sheng Long; Lan-Sun Zheng; Ruiyao Wang; Zhiping Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3268 - 3273
• a: 16.859 ± 0.004 Å
• b: 21.749 ± 0.006 Å
• c: 18.641 ± 0.005 Å
• α: 90°
• β: 105.453 ± 0.004°
• γ: 90°
• Cell volume: 6588 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No