Information card for entry 7042623

Structure parameters

• Formula: C7 H5 N O Se
• Calculated formula: C7 H5 N O Se
• SMILES: c12ccccc1C=N(=O)[Se]2
• Title of publication: Synthesis and Structural Characterisation of the Aggregates of Benzo-1,2-Chalcogenazole 2-Oxides
• Authors of publication: Ho, Peter Cheng-Wei; Rafique, Jamal; Lee, Jiwon; Lee, Myongwon Lucia; Jenkins, Hilary A.; Britten, James F.; Braga, Antonio Luiz; Vargas-Baca, Ignacio
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 7.3324 ± 0.0009 Å
• b: 8.0016 ± 0.001 Å
• c: 11.8324 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 694.22 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No