Information card for entry 2105797

Structure parameters

• Common name: pyrazine-2-carboxyamide
• Formula: C6 H7 N3 O
• Calculated formula: C6 H7 N3 O
• SMILES: NNC(=O)c1ccncc1
• Title of publication: Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study
• Authors of publication: Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R.; Kumaradhas, Poomani
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 331 - 341
• a: 3.7601 ± 0.0001 Å
• b: 11.2911 ± 0.0003 Å
• c: 14.6877 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 623.58 ± 0.03 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.016
• Weighted residual factors for all reflections included in the refinement: 0.0172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes