Information card for entry 4329805

Structure parameters

• Formula: C5 H3 N3 Se
• Calculated formula: C5 H3 N3 Se
• SMILES: [se]1nc2ncccc2n1
• Title of publication: Selenadiazolopyridine: A Synthon for Supramolecular Assembly and Complexes with Metallophilic Interactions
• Authors of publication: Goutam Mukherjee; Puspendra Singh; Chandrasekhar Ganguri; Sagar Sharma; Harkesh B. Singh; Nidhi Goel; Udai P. Singh; Ray J. Butcher
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8128 - 8140
• a: 11.2836 ± 0.0008 Å
• b: 8.3584 ± 0.0005 Å
• c: 12.711 ± 0.0008 Å
• α: 90°
• β: 111.156 ± 0.008°
• γ: 90°
• Cell volume: 1118.01 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1105
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No