Information card for entry 7241733

Structure parameters

• Formula: C46 H42 N24 O23 S2 Sr
• Calculated formula: C46 H42 N24 O23 S2 Sr
• SMILES: [Sr]1([O]=C2N3C4C5N2CN2C(=[O]1)N1C6C2N2CN5C(=O)N4CN4C5C7N(CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C1)C1C%12N(C(=O)N1CN6C2=O)CN1C%11C%10N(C1=O)CN1C9C8N(C1=O)CN7C4=O)C(=O)N5C3)(OS(=O)(=O)c1ccc2ccc(S(=O)(=O)[O-])cc2c1)([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Assemblies of cucurbit[6]uril-based coordination complexes with disulfonate ligands: from discrete complexes to one- and two-dimensional polymers
• Authors of publication: Chen, Kai; Hua, Zi-Yi; Li, Ran; Peng, Yu-Ying; Zhu, Qiang Zhao; Zhao, Jiang-Lin; Redshaw, Carl
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 465 - 481
• a: 12.604 ± 0.005 Å
• b: 16.258 ± 0.005 Å
• c: 31.463 ± 0.005 Å
• α: 90°
• β: 97.344 ± 0.005°
• γ: 90°
• Cell volume: 6394 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0908
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No