Information card for entry 2312058

Structure parameters

• Chemical name: <i>S</i>-(Pyridin-2-yl) 4-nitrobenzothioate
• Formula: C12 H8 N2 O3 S
• Calculated formula: C12 H8 N2 O3 S
• Title of publication: Structures of <i>S</i>-(pyridin-2-yl) 4-nitro-benzo-thio-ate, <i>S</i>-(pyridin-2-yl) 4-methyl-benzo-thio-ate and <i>S</i>-(pyridin-2-yl) 4-meth-oxy-benzo-thio-ate: building blocks for low-symmetry multifunctional tetra-pyrroles.
• Authors of publication: Sample, Harry C.; Twamley, Brendan; Senge, Mathias O.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 3
• Pages of publication: 157 - 162
• a: 23.0774 ± 0.0011 Å
• b: 12.5622 ± 0.0005 Å
• c: 3.8498 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1116.07 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes