Information card for entry 7115814

Structure parameters

• Formula: C52 H64 Cl2 Cu N16 O4
• Calculated formula: C52 H64 Cl2 Cu N16 O4
• SMILES: c1[n](cc(CCNC(=O)Nc2ccc(cc2)C)[nH]1)[Cu]([n]1c[nH]c(c1)CCNC(=O)Nc1ccc(cc1)C)([n]1c[nH]c(c1)CCNC(=O)Nc1ccc(cc1)C)([n]1c[nH]c(c1)CCNC(=O)Nc1ccc(cc1)C)Cl.[Cl-]
• Title of publication: Highly interlocked anion-bridged supramolecular networks from interrupted imidazole-urea gels
• Authors of publication: Samuel J. James; Andrea Perrin; Christopher D. Jones; Dmitry S. Yufit; Jonathan W. Steed
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12851
• a: 19.9812 ± 0.0006 Å
• b: 19.9812 ± 0.0006 Å
• c: 6.9508 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2775.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No