Information card for entry 7206224

Structure parameters

• Formula: C9 H8 Cl2 N4 O2
• Calculated formula: C9 H8 Cl2 N4 O2
• SMILES: [nH+]1c(N)cccc1N.ClC1=C(Cl)C(=O)N=C1[O-]
• 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: 3.7835 ± 0.0018 Å
• b: 11.45 ± 0.006 Å
• c: 13.799 ± 0.007 Å
• α: 97.018 ± 0.018°
• β: 96.799 ± 0.018°
• γ: 96.993 ± 0.017°
• Cell volume: 583.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No