Information card for entry 7209984

Structure parameters

• Formula: C19 H26 Cl2 Cu Mn N2 O15
• Calculated formula: C19 H26 Cl2 Cu Mn N2 O15
• SMILES: c12c3cccc1C=[N]1CCC[N]4=Cc5cccc6c5[O]5[Cu]14[O]2[Mn]5([O]3C)([O]6C)([OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: More surprising differences between two closely similar compartmental ligand families and another dinuclear synthon to stabilize dinuclear‒mononuclear cocrystals
• Authors of publication: Biswas, Arpita; Mandal, Leena; Mondal, Suraj; Lucas, C. Robert; Mohanta, Sasankasekhar
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 5888
• a: 16.2278 ± 0.0013 Å
• b: 10.2439 ± 0.0009 Å
• c: 17.3848 ± 0.0014 Å
• α: 90°
• β: 113.77 ± 0.002°
• γ: 90°
• Cell volume: 2644.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No