Information card for entry 7206226

Structure parameters

• Formula: C5 H5 Cl2 N3
• Calculated formula: C5 H5 Cl2 N3
• SMILES: Clc1c(nc(c(Cl)c1)N)N
• 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: 11.5523 ± 0.0012 Å
• b: 23.163 ± 0.002 Å
• c: 4.9721 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1330.5 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No