Information card for entry 1567250

Structure parameters

• Formula: C6 H9 Br N2
• Calculated formula: C6 H9 Br N2
• SMILES: [Br-].[NH3+]Cc1ccncc1
• Title of publication: AgX-based hybrid coordination polymers: mechanochemical synthesis, structure and luminescence property characterization.
• Authors of publication: Zuffa, Caterina; Cappuccino, Chiara; Marchini, Marianna; Contini, Laura; Farinella, Francesco; Maini, Lucia
• Journal of publication: Faraday discussions
• Year of publication: 2023
• Journal volume: 241
• Journal issue: 0
• Pages of publication: 448 - 465
• a: 7.8259 ± 0.0005 Å
• b: 13.3434 ± 0.0007 Å
• c: 7.8729 ± 0.0008 Å
• α: 90°
• β: 103.64 ± 0.009°
• γ: 90°
• Cell volume: 798.93 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No