Information card for entry 2015516

Structure parameters

• Common name: tetrakis(μ-3,5-dinitrobenzoato-κ^2^O:O')bis[(caffeine-κO)copper(II)]
• Chemical name: tetrakis(μ-3,5-dinitrobenzoato-κ^2^O:O')bis[(3,7-dihydro-1,3,7- trimethyl-1H-purine-2,6-dione-κO)copper(II)]}
• Formula: C44 H32 Cu2 N16 O28
• Calculated formula: C44 H32 Cu2 N16 O28
• Title of publication: Unusual <i>O</i>-coordination of caffeine in tetrakis(μ-3,5-dinitrobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(caffeine-κ<i>O</i>)copper(II)]
• Authors of publication: Stachová, Petra; Moncol, Jan; Valigura, Dušan; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m375 - m377
• a: 12.9 ± 0.005 Å
• b: 12.9 ± 0.005 Å
• c: 30.33 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5047 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes