Information card for entry 7212621

Structure parameters

• Formula: C22 H18 N4 S2
• Calculated formula: C22 H18 N4 S2
• SMILES: S(Sc1nc(ccc1)c1nc(ccc1)C)c1nc(ccc1)c1nc(ccc1)C
• Title of publication: Redox addressable ligands in copper(i) coordination chemistry: thione and oligosulfide-bridged 6-methyl-2,2′-bipyridines
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2928
• a: 8.15 ± 0.0002 Å
• b: 9.9823 ± 0.0002 Å
• c: 24.1761 ± 0.0005 Å
• α: 90°
• β: 95.3134 ± 0.001°
• γ: 90°
• Cell volume: 1958.41 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No