Information card for entry 7206228

Structure parameters

• Formula: C9 H10 N4 O2
• Calculated formula: C9 H10 N4 O2
• SMILES: n1c(N)cccc1N.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: 14.1686 ± 0.0015 Å
• b: 20.559 ± 0.002 Å
• c: 6.927 ± 0.0006 Å
• α: 90°
• β: 99.575 ± 0.011°
• γ: 90°
• Cell volume: 1989.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0987
• 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