Information card for entry 1508220

Structure parameters

• Formula: C20 H22 Cu N3 Na O5 S
• Calculated formula: C20 H22 Cu N3 Na O5 S
• SMILES: c12c3cccc1C=[N]1CCC[N]4=Cc5c6c(ccc5)[O](C)[Na]5(N=C=S)([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: 13.1161 ± 0.0004 Å
• b: 13.6814 ± 0.0005 Å
• c: 24.0413 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4314.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No