Information card for entry 4325931

Structure parameters

• Formula: C30 H60 Cl2 N21 O28 Sm
• Calculated formula: C30 H30 Cl2 N21 O15 Sm
• SMILES: [OH2][Sm]13456(ON(=[O]1)=O)(Cl)[O]=C1N2CN7C(N8CN9C(N%10CN%11C(N%12CN%13C(N%14CN1C1C2N2CN%15C7C8N(CN7C9C%10N(CN8C%11C%12N(CN9C%13C%14N(C9=O)CN1C2=O)C8=O)C7=O)C%15=O)=[O]4)=[O]5)=[O]6)=[O]3.O.[Cl-]
• Title of publication: Novel Supramolecular Assemblies Based on Coordination of Samarium Cation to Cucurbit[5]uril
• Authors of publication: Kai Chen; Li-Li Liang; Yun-Qian Zhang; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7754 - 7760
• a: 15.4151 ± 0.0008 Å
• b: 14.7704 ± 0.0008 Å
• c: 23.7057 ± 0.0012 Å
• α: 90°
• β: 104.561 ± 0.002°
• γ: 90°
• Cell volume: 5224.1 ± 0.5 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: 0.0449
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No