Information card for entry 2227200

Structure parameters

• Chemical name: Bis(2-amino-5-bromopyridinium) fumarate dihydrate
• Formula: C14 H18 Br2 N4 O6
• Calculated formula: C14 H18 Br2 N4 O6
• SMILES: C(=O)([O-])/C=C/C(=O)[O-].Brc1c[nH+]c(cc1)N.O.c1c(ccc([nH+]1)N)Br.O
• Title of publication: Bis(2-amino-5-bromopyridinium) fumarate dihydrate
• Authors of publication: Quah, Ching Kheng; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2252 - o2253
• a: 8.3717 ± 0.0001 Å
• b: 16.5354 ± 0.0002 Å
• c: 6.7846 ± 0.0001 Å
• α: 90°
• β: 108.336 ± 0.001°
• γ: 90°
• Cell volume: 891.5 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes