Information card for entry 7208003

Structure parameters

• Common name: Nicotinamide hydrochloride base salt
• Formula: C12 H15 Cl N4 O3
• Calculated formula: C12 H15 Cl N4 O3
• SMILES: O=C(N)c1cnccc1.O=C(N)c1c[nH+]ccc1.O.[Cl-]
• Title of publication: Design and synthesis of solid state structures with conjugate acid‒base pair interactions
• Authors of publication: Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3851
• a: 6.86 ± 0.001 Å
• b: 8.7768 ± 0.0012 Å
• c: 11.895 ± 0.0016 Å
• α: 78.96 ± 0.002°
• β: 82.287 ± 0.002°
• γ: 80.2 ± 0.002°
• Cell volume: 688.84 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No