Information card for entry 7212624

Structure parameters

• Formula: C11 H10 N2 S
• Calculated formula: C11 H10 N2 S
• SMILES: S=c1[nH]c(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: 10.7126 ± 0.0008 Å
• b: 13.4955 ± 0.001 Å
• c: 7.1375 ± 0.0006 Å
• α: 90°
• β: 107.011 ± 0.003°
• γ: 90°
• Cell volume: 986.74 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8362
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No