Information card for entry 2017995

Structure parameters

• Common name: Nicotinic acid hydrazide dihydrochloride
• Chemical name: 3-(azaniumylcarbamoyl)pyridinium dichloride
• Formula: C6 H9 Cl2 N3 O
• Calculated formula: C6 H9 Cl2 N3 O
• SMILES: c1(c[nH+]ccc1)C(=O)N[NH3+].[Cl-].[Cl-]
• Title of publication: A structural and theoretical study of intermolecular interactions in nicotinohydrazide dihydrochloride
• Authors of publication: Kruszynski, Rafal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o52 - o56
• a: 9.4516 ± 0.0007 Å
• b: 12.5202 ± 0.0012 Å
• c: 7.502 ± 0.0006 Å
• α: 90°
• β: 101.559 ± 0.004°
• γ: 90°
• Cell volume: 869.75 ± 0.13 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• 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: 0.0253
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes