Information card for entry 7020176

Structure parameters

• Formula: C17 H14 N2 S
• Calculated formula: C17 H14 N2 S
• SMILES: S(c1cc(nc(c1)c1ccccc1)c1ncccc1)C
• Title of publication: Stereochemistry controlled by an asymmetric sulfur atom, and a rare example of a kryptoracemate.
• Authors of publication: Bouamaied, Imenne; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10276 - 10285
• a: 9.811 ± 0.004 Å
• b: 9.938 ± 0.004 Å
• c: 14.981 ± 0.005 Å
• α: 95.08 ± 0.03°
• β: 95.78 ± 0.03°
• γ: 101.52 ± 0.03°
• Cell volume: 1415.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0889
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No