Information card for entry 4511296

Structure parameters

• Formula: C6 H6 N2 O
• Calculated formula: C6 H6 N2 O
• SMILES: O=C(N)c1cnccc1
• Title of publication: Combined Experimental and Computational Studies of Pyrazinamide and Nicotinamide in the Context of Crystal Engineering and Thermodynamics
• Authors of publication: Jarzembska, Katarzyna N.; Hoser, Anna A.; Kamiński, Radosław; Madsen, Anders Ø.; Durka, Krzysztof; Woźniak, Krzysztof
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3453
• a: 3.8563 ± 0.0001 Å
• b: 15.6302 ± 0.0005 Å
• c: 9.3702 ± 0.0003 Å
• α: 90°
• β: 98.188 ± 0.0006°
• γ: 90°
• Cell volume: 559.03 ± 0.03 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.02
• Residual factor for significantly intense reflections: 0.0147
• Weighted residual factors for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections included in the refinement: 0.0226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No