Information card for entry 7212550

Structure parameters

• Formula: C16 H36 Cu2 N12 O16
• Calculated formula: C16 H36 Cu2 N12 O16
• SMILES: C12(CC(=O)O[Cu]345[O]2[Cu]25(OC(=O)C1)OC(=O)CC(CC(=O)O3)(C(=O)[O])[O]42)C(=O)[O].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: 11.716 ± 0.007 Å
• b: 14.713 ± 0.009 Å
• c: 17.934 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3091 ± 3 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: 0.0525
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0554
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No