Information card for entry 2013864

Structure parameters

• Chemical name: Methyl 4-nitrophenyl sulfoxide
• Formula: C7 H7 N O3 S
• Calculated formula: C7 H7 N O3 S
• SMILES: c1(ccc(cc1)S(=O)C)N(=O)=O
• Title of publication: Methyl 4-nitrophenyl sulfoxide: π-stacked chains of hydrogen-bonded <i>R</i>f̱{_2^2}(10) dimers
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o87 - o89
• a: 6.1522 ± 0.0002 Å
• b: 7.855 ± 0.0003 Å
• c: 7.9939 ± 0.0003 Å
• α: 83.684 ± 0.003°
• β: 89.32 ± 0.002°
• γ: 88.43 ± 0.003°
• Cell volume: 383.81 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes