Information card for entry 7206222

Structure parameters

• Formula: C4 H Cl2 N O2
• Calculated formula: C4 H Cl2 N O2
• SMILES: ClC1=C(Cl)C(=O)NC1=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: 7.274 ± 0.003 Å
• b: 8.086 ± 0.003 Å
• c: 10.35 ± 0.004 Å
• α: 90°
• β: 101.35 ± 0.02°
• γ: 90°
• Cell volume: 596.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No