Information card for entry 2241156

Structure parameters

• Chemical name: 2-Methylsulfanyl-<i>N</i>-[(1<i>H</i>-pyrrol-2-yl)methylidene]aniline methanol monosolvate
• Formula: C13 H16 N2 O S
• Calculated formula: C13 H16 N2 O S
• SMILES: S(c1c(/N=C/c2[nH]ccc2)cccc1)C.OC
• Title of publication: Structure and spectroscopic properties of <i>N</i>,<i>S</i>-coordinating 2-methylsulfanyl-<i>N</i>-[(1<i>H</i>-pyrrol-2-yl)methylidene]aniline methanol monosolvate
• Authors of publication: Richards, D. Douglas; Ang, M. Trisha C.; McDonald, Robert; Bierenstiel, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1136 - 1139
• a: 7.5959 ± 0.0004 Å
• b: 7.0062 ± 0.0004 Å
• c: 24.4986 ± 0.0014 Å
• α: 90°
• β: 98.4543 ± 0.0007°
• γ: 90°
• Cell volume: 1289.61 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes