Information card for entry 7212549

Structure parameters

• Formula: C16 H36 Cu2 N12 O16
• Calculated formula: C16 H36 Cu2 N12 O16
• SMILES: C123CC(=O)O[Cu]456(OC2=O)[O]3[Cu]236(OC(=O)C1)OC(=O)CC(CC(=O)O4)(C(=O)O2)[O]53.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O
• Title of publication: Pressure-induced switching in a copper(ii) citrate dimer
• Authors of publication: Galloway, Kyle W.; Moggach, Stephen A.; Parois, Pascal; Lennie, Alistair R.; Warren, John E.; Brechin, Euan K.; Peacock, Robert D.; Valiente, Rafael; González, Jesús; Rodríguez, Fernando; Parsons, Simon; Murrie, Mark
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2516
• a: 11.1332 ± 0.0005 Å
• b: 13.4098 ± 0.0007 Å
• c: 18.367 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2742.1 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9629
• Diffraction radiation wavelength: 0.4754 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No