Information card for entry 7206227

Structure parameters

• Formula: C9 H8 Cl2 N4 O2
• Calculated formula: C9 H8 Cl2 N4 O2
• SMILES: Clc1c(nc(N)c(Cl)c1)N.O=C1NC(=O)C=C1
• 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: 6.8874 ± 0.0008 Å
• b: 7.5131 ± 0.001 Å
• c: 11.0277 ± 0.0016 Å
• α: 78.312 ± 0.008°
• β: 83.145 ± 0.01°
• γ: 83.916 ± 0.01°
• Cell volume: 552.84 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No