Information card for entry 7214716

Structure parameters

• Formula: C6 H10 Cl2 Cu N4 O2
• Calculated formula: C6 H10 Cl2 Cu N4 O2
• SMILES: [Cu]1(Cl)(Cl)OC(=O)C[NH2]1.Nc1nccc[nH+]1
• Title of publication: Comprehensive studies of non-covalent interactions within four new Cu(ii) supramolecules
• Authors of publication: Mirzaei, M.; Eshtiagh-Hosseini, H.; Chahkandi, M.; Alfi, N.; Shokrollahi, A.; Shokrollahi, N.; Janiak, A.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8468
• a: 12.494 ± 0.0006 Å
• b: 7.5099 ± 0.0004 Å
• c: 22.6355 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2123.86 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No