Information card for entry 2201320

Structure parameters

• Chemical name: Methyl 2-selenocyanatobenzoate
• Formula: C9 H7 N O2 Se
• Calculated formula: C9 H7 N O2 Se
• SMILES: [Se](c1c(cccc1)C(=O)OC)C#N
• Title of publication: Methyl 2-selenocyanatobenzoate
• Authors of publication: Jones, Peter G.; Wismach, Cathleen; Mugesh, Govindasamy; du Mont, Wolf-Walther
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1298 - o1300
• a: 7.4707 ± 0.0003 Å
• b: 16.3734 ± 0.0007 Å
• c: 7.2188 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 883.01 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.019
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes