Information card for entry 2206193

Structure parameters

• Chemical name: (μ~2~-Bicarbonato-κ^2^O,O')[μ~2~-1,4,8,11,14,18,23,27-octaaza-6,16,25(1,3)- tribenzenabicyclo[9.9.9]nonacosaphane]dicopper(II) triperchlorate acetonitrile solvate
• Formula: C39 H58 Cl3 Cu2 N9 O15
• Calculated formula: C39 H58 Cl3 Cu2 N9 O15
• SMILES: [Cu]1234[N]56CC[NH]1Cc1cccc(c1)C[NH]1[Cu]78([N](CC1)(CC[NH]7Cc1cccc(C[NH]2CC5)c1)CC[NH]8Cc1cccc(C[NH]3CC6)c1)OC(O)=[O]4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: (μ~2~-Bicarbonato-κ^2^<i>O</i>,<i>O</i>')[μ~2~-1,4,8,11,14,18,23,27-octaaza-6,16,25(1,3)-tribenzenabicyclo[9.9.9]nonacosaphane]dicopper(II) triperchlorate acetonitrile solvate
• Authors of publication: Derossi, Sofia; Bond, Andrew D.; McKenzie, Christine J.; Nelson, Jane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1379 - m1382
• a: 19.69 ± 0.004 Å
• b: 8.862 ± 0.002 Å
• c: 26.828 ± 0.005 Å
• α: 90°
• β: 100.721 ± 0.002°
• γ: 90°
• Cell volume: 4599.6 ± 1.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes