Information card for entry 7207524

Structure parameters

• Formula: C54 H92 Cu2 N10 O24
• Calculated formula: C54 H72 Cu2 N10 O24
• SMILES: c1c(CN2C[NH]3CC[NH]4CCC[NH]5[Cu]34([NH](CC5)C2)[OH2])ccc(c1)CN1C[NH]2CC[NH]3CCC[NH]4[Cu]23([NH](CC4)C1)[OH2].[O-]C(=O)c1ccc(C(=O)[O-])cc1.[O-]C(=O)c1ccc(C(=O)[O-])cc1.Oc1cc(O)cc(O)c1.O.O.O.O.Oc1cc(O)cc(O)c1.O.O.O.O
• Title of publication: Guest-dependent host structures and host-induced guest assemblies
• Authors of publication: Park, Hye Jeong; Suh, Myunghyun Paik
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2748
• a: 16.5171 ± 0.0003 Å
• b: 11.386 ± 0.0003 Å
• c: 17.9517 ± 0.0005 Å
• α: 90°
• β: 106.933 ± 0.001°
• γ: 90°
• Cell volume: 3229.7 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections: 0.3174
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections: 1.086
• Goodness-of-fit parameter for significantly intense reflections: 1.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No