Information card for entry 4505437

Structure parameters

• Formula: C44 H40 Cu Mn N12 O16
• Calculated formula: C44 H40 Cu2 N12 O16
• SMILES: c12C(=O)O[Cu]345([n]1c(ccc2)C(=O)O5)OC(=O)c1cccc(C(=O)O4)[n]31.c1[nH]c([nH+]c1)C.c1([nH]cc[nH+]1)C
• Title of publication: Supramolecular Behavior of an Isomorphous Series of Five Bis(2-methylimidazolium 2,6-dicarboxypyridine) M(II) Complexes
• Authors of publication: MacDonald, John C.; Luo, Tzy-Jiun M.; Palmore, G. Tayhas R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1203
• a: 11.8819 ± 0.0004 Å
• b: 8.2462 ± 0.0003 Å
• c: 13.0763 ± 0.0005 Å
• α: 90°
• β: 116.905 ± 0.001°
• γ: 90°
• Cell volume: 1142.54 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No