Information card for entry 4336128

Structure parameters

• Common name: Cu2(pz333)2CO3
• Formula: C29 H72 Cl2 Cu3 N12 O20
• Calculated formula: C29 H72 Cl2 Cu3 N12 O20
• SMILES: [Cu]12([OH2])(OC(=O)O1)[NH]1CCC[NH]3[Cu]456[NH]7CCC[NH]8[Cu]9%10([NH](CCC[NH]2CCC1)Cc1n9[n]6c(c1)C3)n1[n]5c(cc1C[NH]%10CCC8)C[NH]4CCC7.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O
• Title of publication: Intermolecular Binding Modes in a Novel [1 + 1] Condensation 1H-Pyrazole Azamacrocycle: A Solution and Solid State Study with Evidence for CO2 Fixation
• Authors of publication: Raquel Belda; Javier Pitarch-Jarque; Conxa Soriano; José M. Llinares; Salvador Blasco; Jesús Ferrando-Soria; Enrique García-España
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10795 - 10803
• a: 21.5744 ± 0.0007 Å
• b: 10.3781 ± 0.0003 Å
• c: 23.9936 ± 0.0015 Å
• α: 90°
• β: 117.532 ± 0.003°
• γ: 90°
• Cell volume: 4763.8 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0835
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No