Information card for entry 7004616

Structure parameters

• Formula: C15 H11 N3 S
• Calculated formula: C15 H11 N3 S
• SMILES: S=c1[nH]c(ccc1)c1nc(ccc1)c1ncccc1
• Title of publication: Metal-mediated thiol‒disulfide interconversion—a new tool for metallosupramolecular chemistry
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Schaffner, Silvia
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 29
• Pages of publication: 3795 - 3797
• a: 7.9314 ± 0.0001 Å
• b: 8.7268 ± 0.0001 Å
• c: 19.288 ± 0.0002 Å
• α: 99.9387 ± 0.0006°
• β: 99.6486 ± 0.0005°
• γ: 93.4424 ± 0.0007°
• Cell volume: 1290.94 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for all reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No