Information card for entry 7210866

Structure parameters

• Formula: C144 H380 Cl24 In6 N96 Na2 O164
• Calculated formula: C144 H144 Cl24 In6 N96 Na2 O66
• SMILES: C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12C%13C%11N(C(=O)N%13CN%11C(=O)N%13CN%14C(=O)N(C5)C5C%14N(C(=O)N5CN6C1=O)CN1C%13C%11N(C1=O)C%12)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C4C3N(C2)C1=O.Cl[In]([OH2])(Cl)(Cl)(Cl)[OH2].[Na+].O.C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12C%13C%11N(C(=O)N%13CN%11C(=O)N%13CN%14C(=O)N(C5)C5C%14N(C(=O)N5CN6C1=O)CN1C%13C%11N(C1=O)C%12)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C4C3N(C1=O)C2.C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12C%13C%11N(C(=O)N%13CN%11C(=O)N%13CN%14C(=O)N(C5)C5C%14N(C(=O)N5CN6C1=O)CN1C%13C%11N(C1=O)C%12)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C4C3N(C1=O)C2.Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].[Na+].O.O.O.O.O
• Title of publication: The synthesis of networks based on the coordination of cucurbit[8]urils and alkali or alkaline earth ions in the presence of the polychloride transition-metal anions
• Authors of publication: Ji, Ning-Ning; Cheng, Xiao-Jie; Liang, Li-Li; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu; Zhu, Qian-Jiang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 38
• Pages of publication: 7709
• a: 22.174 ± 0.003 Å
• b: 22.174 ± 0.003 Å
• c: 18.102 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7708 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No