Information card for entry 7214920

Structure parameters

• Formula: C44 H68 N20 O29
• Calculated formula: C44 H42 N20 O16
• SMILES: C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4C7C3N(C(=O)N7CN3C7C8N(C(=O)N7C4)CN4C(=O)N(CN6C1=O)C1N(C5)C(=O)N(CN8C3=O)C41)C2.Oc1ccc(cc1)C(=O)O.Oc1ccc(cc1)C(=O)O
• Title of publication: p-Hydroxybenzoic acid-assisted homochiral 1D-helical coordination polymers from calcium cations and cucurbit[5]uril
• Authors of publication: Chen, Kai; Liang, Li-Li; Liu, Hao-Jing; Tao, Zhu; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 8049
• a: 15.8841 ± 0.0018 Å
• b: 12.4803 ± 0.0014 Å
• c: 14.1747 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2810 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No