Information card for entry 4319365

Structure parameters

• Formula: C12 H36 Cl4 Cu2 N6 O18
• Calculated formula: C12 H36 Cl4 Cu2 N6 O18
• SMILES: C(C[N]12CC[NH2][Cu]1([OH2])[NH2]CC2)CC[N]12CC[NH2][Cu]2([NH2]CC1)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Diverse Solid-State and Solution Structures within a Series of Hexaamine Dicopper(II) Complexes
• Authors of publication: Paul V. Bernhardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1086 - 1092
• a: 7.225 ± 0.002 Å
• b: 8.5555 ± 0.0005 Å
• c: 23.134 ± 0.008 Å
• α: 90°
• β: 92.37 ± 0.01°
• γ: 90°
• Cell volume: 1428.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No