Information card for entry 4321516

Structure parameters

• Formula: C13 H35 Cl2 Cu N5 O13
• Calculated formula: C13 H35 Cl2 Cu N5 O13
• SMILES: [Cu]123([NH]4CCC[NH]1CC[NH]2CC([NH2+]CC(=O)[O-])(C[NH]3CC4)C)(OCl(=O)(=O)=O)OCl(=O)(=O)=O.O.O.O
• Title of publication: Self-Assembly of a Noncovalently Bonded Dicopper(II) Complex in the Solid State and in Solution
• Authors of publication: Paul V. Bernhardt; Philip C. Sharpe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4994 - 4995
• a: 8.023 ± 0.009 Å
• b: 34.81 ± 0.01 Å
• c: 9.38 ± 0.01 Å
• α: 90°
• β: 112.76 ± 0.05°
• γ: 90°
• Cell volume: 2416 ± 4 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: 0.0915
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2373
• Weighted residual factors for all reflections included in the refinement: 0.2696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No