Information card for entry 4319048

Structure parameters

• Formula: C169 H177 Cl3 N O44 Sm9
• Calculated formula: C194 H152 O42 Sm9
• SMILES: CC1=CC(c2ccccc2)=[O][Sm]23456([O]78[Sm]9%10%11%12%13([OH]%14[Sm]%15%16%17%18([OH]2[Sm]2%197([O]3C(C)=CC(=[O]4)c3ccccc3)([OH]%12%16)(OC(=CC(c3ccccc3)=[O]2)C)[O]%13C(C)=CC(=[O]%19)c2ccccc2)([OH]2[Sm]347%12%13([O]%16%19[Sm]%20%21%22%23([OH]%15[Sm]%15%24%16([O]%21C(C)=CC(=[O]%22)c%16ccccc%16)([OH]%17%12)(OC(=CC(c%12ccccc%12)=[O]%15)C)[O]%13C(C)=CC(=[O]%24)c%12ccccc%12)(OC(=CC(c%12ccccc%12)=[O]%20)C)[OH]%18[Sm]%12%132%19([O]4C(C)=CC(=[O]7)c2ccccc2)(OC(=CC(c2ccccc2)=[O]%12)C)[O]%23C(C)=CC(=[O]%13)c2ccccc2)OC(=CC(c2ccccc2)=[O]3)C)[OH]5[Sm]238%14([O]%10C(C)=CC(=[O]%11)c4ccccc4)(OC(=CC(c4ccccc4)=[O]2)C)[O]6C(C)=CC(=[O]3)c2ccccc2)OC(=CC(c2ccccc2)=[O]9)C)O1.[NH+](CC)(CC)CC.OC.OC.C(Cl)(Cl)Cl
• Title of publication: Synthesis and Structural Characterization of Nonanuclear Lanthanide Complexes
• Authors of publication: Gang Xu; Zhe-Ming Wang; Zheng He; Zhi Lü; Chun-Sheng Liao; Chun-Hua Yan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6802 - 6807
• a: 33.8652 ± 0.0004 Å
• b: 33.8652 ± 0.0004 Å
• c: 33.8652 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 38838.4 ± 0.8 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 222
• Hermann-Mauguin space group symbol: P n -3 n :2
• Hall space group symbol: -P 4a 2bc 3
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No