Information card for entry 2006180

Structure parameters

• Chemical name: N-Methylbenzothiazole-2(3H)-selone
• Formula: C8 H7 N S Se
• Calculated formula: C8 H7 N S Se
• SMILES: [Se]=C1Sc2c(N1C)cccc2
• Title of publication: <i>N</i>-Methylbenzothiazole-2(3<i>H</i>)-selone, C~8~H~7~NSSe
• Authors of publication: Husebye, Steinar; Lindeman, Sergey V.; Rudd, Martin D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 809 - 811
• a: 32.403 ± 0.006 Å
• b: 7.668 ± 0.002 Å
• c: 14.127 ± 0.003 Å
• α: 90°
• β: 109.2 ± 0.03°
• γ: 90°
• Cell volume: 3314.8 ± 1.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections: 0.1648
• Weighted residual factors for significantly intense reflections: 0.1244
• Goodness-of-fit parameter for all reflections: 1.091
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes