Information card for entry 7209708

Structure parameters

• Formula: C36 H75 Cd2 Cl8 N24 Na3 O31
• Calculated formula: C36 H36 Cd2 Cl8 N24 Na3 O18
• SMILES: C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C4N(C2)C(=O)N2CN7C(=O)N8CN9C(=O)N%10C%11C9N(C(=O)N%11CN9C%11N(C(=O)N(C5)C%11N(CN6C1=O)C9=O)C%10)CN1C8C7N(C1=O)CN(C42)C3=O.O.O.[Na+].O.O.[Na+].O.[Cd](Cl)(Cl)([Cl-])[Cl-].[Na+].O.Cl[Cd](Cl)([Cl-])[Cl-]
• Title of publication: Tetrachloride transition-metal dianion-induced coordination and supramolecular self-assembly of strontium dications to cucurbit[8]uril
• Authors of publication: Liang, Li-Li; Chen, Kai; Ji, Ning-Ning; Cheng, Xiao-Jie; Zhao, Yi; Xiao, Xin; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 2416
• a: 23.6197 ± 0.0015 Å
• b: 10.723 ± 0.0006 Å
• c: 29.6064 ± 0.0017 Å
• α: 90°
• β: 112.713 ± 0.003°
• γ: 90°
• Cell volume: 6917 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No