Information card for entry 1545508

Structure parameters

• Chemical name: 5-Methylbenzo[<i>d</i>][2,1,3]selenadiazole
• Formula: C7 H6 N2 Se
• Calculated formula: C7 H6 N2 Se
• SMILES: c12ccc(cc1n[se]n2)C
• Title of publication: 5-Methylbenzo[<i>d</i>][2,1,3]selenadiazole
• Authors of publication: Ouahine, Halima; Ait Ali, Mustapha; El Firdoussi, Larbi; Spannenberg, Anke
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170226
• a: 10.2436 ± 0.0008 Å
• b: 4.7669 ± 0.0004 Å
• c: 14.1543 ± 0.0011 Å
• α: 90°
• β: 96.6007 ± 0.0016°
• γ: 90°
• Cell volume: 686.58 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes