Information card for entry 1508218

Structure parameters

• Formula: C19 H22 Cu N3 Na O8
• Calculated formula: C19 H22 Cu N3 Na O8
• SMILES: c12c3cccc1C=[N]1CCC[N]4=Cc5c6c(ccc5)[O](C)[Na]578(ON(=[O]7)=[O]8)([O]2[Cu]14[O]65)([O]3C)[OH2]
• Title of publication: Anion mediated diversity in the H-bonded assembly of a series of heteronuclear copper(II)/sodium(I) compounds
• Authors of publication: Bhowmika, Prasanta; Janaa, Subrata; Janab, Partha Pratim; Harmsb, Klaus; Chattopadhyay, Shouvik
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 390
• Pages of publication: 53 - 60
• a: 7.0672 ± 0.001 Å
• b: 24.537 ± 0.002 Å
• c: 12.0489 ± 0.0017 Å
• α: 90°
• β: 98.579 ± 0.017°
• γ: 90°
• Cell volume: 2066 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No