Information card for entry 4511114

Structure parameters

• Common name: [Cu(II)(H20)(dipic)][0.5(ttz)](H2O)
• Formula: C26 H22 Cu2 N8 O12
• Calculated formula: C26 H22 Cu2 N8 O12
• SMILES: c12cccc3C(=O)O[Cu]([n]23)(OC1=O)([n]1ccc(cc1)c1nnc(c2cc[n]([Cu]34([n]5c(cccc5C(=O)O4)C(=O)O3)[OH2])cc2)nn1)[OH2].O.O
• Title of publication: Solvent Control of Supramolecular Architectures Derived from 4,4′-Bipyridyl-Bridged Copper(II) Dipicolinate Complexes
• Authors of publication: Felloni, Marina; Blake, Alexander J.; Hubberstey, Peter; Wilson, Claire; Schröder, Martin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4685
• a: 10.8029 ± 0.0005 Å
• b: 18.27 ± 0.0007 Å
• c: 7.2679 ± 0.0003 Å
• α: 90°
• β: 103.451 ± 0.002°
• γ: 90°
• Cell volume: 1395.11 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No