Information card for entry 7207521

Structure parameters

• Formula: C42 H68 Cu2 N10 O12
• Calculated formula: C42 H60 Cu2 N10 O12
• SMILES: c1c(CN2C[NH]3CC[NH]4CCC[NH]5CC[NH](C2)[Cu]345)ccc(c1)CN1C[NH]2CC[NH]3CCC[NH]4CC[NH](C1)[Cu]234.O=C([O-])c1ccc(C(=O)[O-])cc1.O.O.[O-]C(=O)c1ccc(C(=O)[O-])cc1.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: 7.8814 ± 0.0004 Å
• b: 16.4329 ± 0.0013 Å
• c: 18.0521 ± 0.0013 Å
• α: 90°
• β: 90.406 ± 0.004°
• γ: 90°
• Cell volume: 2337.9 ± 0.3 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: 0.1067
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No