Information card for entry 7200366

Structure parameters

• Formula: C30 H30 Cl2 Cu2 N6 S6
• Calculated formula: C30 H30 Cl2 Cu2 N6 S6
• SMILES: [Cl-].[Cu]1([S](=C2C=CNC=C2)[Cu]([S]=C2C=CNC=C2)([S]1=C1C=CNC=C1)[S]=C1C=CNC=C1)([S]=C1C=CNC=C1)[S]=C1C=CNC=C1.[Cl-]
• 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: 14.4535 ± 0.0015 Å
• b: 7.3436 ± 0.0008 Å
• c: 17.428 ± 0.002 Å
• α: 90°
• β: 100.205 ± 0.002°
• γ: 90°
• Cell volume: 1820.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0578
• 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: No
• Has Fobs: No