Information card for entry 7111842

Structure parameters

• Formula: C144 H186 Cu6 N30 O36
• Calculated formula: C144 H186 Cu6 N30 O36
• SMILES: Cc1cc2[n]3n1C1N(c4ccc(cc4)C)[Cu]3([O]=C(N2)Nc2ccc(cc2)C)([OH]C)[O]=C2n3c(C)cc4[n]3[Cu]([O]=C3n5c(C)cc6[n]5[Cu](N3c3ccc(cc3)C)([O]=C(N6)Nc3ccc(cc3)C)([OH]C)[O]=C3n5c(C)cc6[n]5[Cu]([O]=C5n7c(C)cc8[n]7[Cu](N5c5ccc(cc5)C)([O]=C(N8)Nc5ccc(cc5)C)([OH]C)[O]=C5n7c(C)cc8[n]7[Cu]([O]=1)(N5c1ccc(cc1)C)([O]=C(N8)Nc1ccc(cc1)C)[OH]C)(N3c1ccc(cc1)C)([O]=C(N6)Nc1ccc(cc1)C)[OH]C)(N2c1ccc(cc1)C)([O]=C(N4)Nc1ccc(cc1)C)[OH]C.O=C([O-])C.OC.O=C([O-])C.O=C([O-])C.OC.OC.[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.OC.OC.OC
• Title of publication: Supramolecular assembly in a Janus-type urea system
• Authors of publication: Gareth O. Lloyd; Jonathan W. Steed
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1426
• a: 31.7325 ± 0.0008 Å
• b: 31.7325 ± 0.0008 Å
• c: 13.6585 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11910.8 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1489
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No