Information card for entry 7209987

Structure parameters

• Formula: C69 H68 Cl2 Cu3 Fe N6 O24
• Calculated formula: C69 H68 Cl2 Cu3 Fe N6 O24
• SMILES: c12c(cccc1C=[N]1c3ccccc3[N]3=Cc4cccc(c4[O]4[Cu]13[O]2[Fe]4([OH2])([OH]C)[OH]C)OC)OC.c12c(cccc1C=[N]1c3ccccc3[N]3[Cu]1(O2)Oc1c(C=3)cccc1OC)OC.c12c(cccc1C=[N]1c3ccccc3[N]3=Cc4cccc(c4O[Cu]13O2)OC)OC.CO.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: 11.557 ± 0.002 Å
• b: 26.632 ± 0.005 Å
• c: 22.822 ± 0.005 Å
• α: 90°
• β: 95.719 ± 0.006°
• γ: 90°
• Cell volume: 6989 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No