Information card for entry 7240584

Structure parameters

• Formula: C19 H12 N4 O4 Se
• Calculated formula: C19 H12 N4 O4 Se
• SMILES: [Se]1N(c2cc(N(=O)=O)c(NC(=O)c3ncccc3)cc2)C(=O)c2c1cccc2
• Title of publication: Thermal conversion of a pyridine solvate to a de-solvate facilitated by rearrangement of chalcogen bonds. The solvate and non-solvate structures of N-(2-nitro-4-(3-oxobenzo[d][1,2]selenazol-2(3H)-yl)phenyl)picolinamide
• Authors of publication: Fellowes, Thomas; van Koeverden, Martin P.; White, Jonathan
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 12.652 ± 0.003 Å
• b: 7.525 ± 0.0015 Å
• c: 34.367 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3272 ± 1.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.82656 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No