Information card for entry 2204165

Structure parameters

• Common name: [3-AH-2,6-DBP]2Br2.H2O
• Chemical name: 3-ammonium-2,6-dibromopyridine bromide hemihydrate
• Formula: C5 H6 Br3 N2 O0.5
• Calculated formula: C5 H6 Br3 N2 O0.5
• SMILES: [Br-].Brc1nc(Br)ccc1[NH3+].O
• Title of publication: 3-Ammonio-2,6-dibromopyridine bromide hemihydrate
• Authors of publication: Haddad, Salim F.; AlDamen, Murad A.; Al-Far, Rawhi H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1491 - o1493
• a: 12.123 ± 0.005 Å
• b: 48.809 ± 0.017 Å
• c: 6.262 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3705 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes