Information card for entry 7100859

Structure parameters

• Common name: Nicotinamide-N-oxide
• Formula: C6 H6 N2 O2
• Calculated formula: C6 H6 N2 O2
• SMILES: O=n1cc(ccc1)C(=O)N
• Title of publication: Carboxamide pyridine N-oxide heterosynthon for crystal engineering and pharmaceutical cocrystals
• Authors of publication: A. Nangia; N. Jagadeesh Babu; L. Sreenivas Reddy
• Journal of publication: Chemical Communications
• Year of publication: 2006
• a: 11.0498 ± 0.0016 Å
• b: 3.6869 ± 0.0005 Å
• c: 15.019 ± 0.002 Å
• α: 90°
• β: 110.064 ± 0.002°
• γ: 90°
• Cell volume: 574.73 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No