Information card for entry 7200368

Structure parameters

• Formula: C51 H56 Cu4 N14 O14 S10
• Calculated formula: C50 H50 Cu4 N14 O12 S10
• SMILES: N(=O)(=O)[O-].N(=O)(=O)[O-].[Cu]123([S]=c4cc[nH]cc4)[S](=c4cc[nH]cc4)[Cu]1([S]([Cu]14([Cu]([S]2=c2cc[nH]cc2)([S]=c2cc[nH]cc2)([S]1=c1cc[nH]cc1)[S]4=c1cc[nH]cc1)[S]=c1cc[nH]cc1)=c1cc[nH]cc1)([S]=c1cc[nH]cc1)[S]3=c1cc[nH]cc1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Second-sphere hydrogen-bonding in heteroditopic mercaptopyridinium copper(I) frameworks
• Authors of publication: Bianketti, Sławomir; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Champness, Neil R.; Schröder, Martin
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 763
• a: 10.2694 ± 0.0007 Å
• b: 10.5731 ± 0.0008 Å
• c: 16.786 ± 0.0012 Å
• α: 72.924 ± 0.001°
• β: 80.353 ± 0.001°
• γ: 81.628 ± 0.001°
• Cell volume: 1708.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0815
• 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