Information card for entry 7206220

Structure parameters

• Formula: C9 H8 Br2 N4 O2
• Calculated formula: C9 H8 Br2 N4 O2
• SMILES: BrC1=C(Br)C(=O)N=C1[O-].[nH+]1c(N)cccc1N
• Title of publication: Structures of hydro-, chloro-, and bromo-substituted maleimides and 2,6-diaminopyridines, and of some of their 1 : 1 heterodimers
• Authors of publication: Pilati, Tullio; Cozzi, Franco
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4549
• a: 3.8217 ± 0.0006 Å
• b: 22.432 ± 0.003 Å
• c: 13.711 ± 0.002 Å
• α: 90°
• β: 97.809 ± 0.012°
• γ: 90°
• Cell volume: 1164.5 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0628
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No