Information card for entry 4505160

Structure parameters

• Formula: C5 H6 Cl N3 O
• Calculated formula: C5 H6 Cl N3 O
• SMILES: ClCC(=O)Nc1n[nH]cc1
• Title of publication: Dimormorphism and Cocrystal Formation of 3-(Chloroacetamido)pyrazole
• Authors of publication: Kaftory, Menahem; Botoshansky, Mark; Sheinin, Yana
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2242
• a: 18.734 ± 0.002 Å
• b: 19.448 ± 0.004 Å
• c: 7.724 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2814.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No