Information card for entry 4501010

Structure parameters

• Formula: C11 H14 Cu K N3 O11 S
• Calculated formula: C11 H14 Cu K N3 O11 S
• SMILES: [Cu]12(Oc3c(S(=O)(=O)[O-])cc(N(=O)=O)cc3[N]2=NC(=C(O1)C)C(=O)C)[OH2].[K+].O.O
• Title of publication: Heterometallic Copper(II)‒Potassium 3D Coordination Polymers Driven by Multifunctionalized Azo Derivatives of β-Diketones
• Authors of publication: Kopylovich, Maximilian N.; Karabach, Yauhen Yu.; Mahmudov, Kamran T.; Haukka, Matti; Kirillov, Alexander M.; Figiel, Paweł J.; Pombeiro, Armando J. L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4247
• a: 12.6476 ± 0.0002 Å
• b: 6.6691 ± 0.0001 Å
• c: 20.3388 ± 0.0003 Å
• α: 90°
• β: 96.917 ± 0.001°
• γ: 90°
• Cell volume: 1703.05 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No