Information card for entry 2015247

Structure parameters

• Chemical name: 4-[(4-chloro-3-nitrobenzoyl)hydrazinocarbonyl]pyridinium chloride
• Formula: C13 H10 Cl2 N4 O4
• Calculated formula: C13 H10 Cl2 N4 O4
• SMILES: [nH+]1ccc(cc1)C(=O)NNC(=O)c1cc(N(=O)=O)c(Cl)cc1.[Cl-]
• Title of publication: Hydrogen-bonded framework structures in 4-[(4-chloro-3-nitrobenzoyl)hydrazinocarbonyl]pyridinium chloride and <i>N</i>-3,5-dinitrobenzoyl-<i>N</i>'-isonicotinoylhydrazine
• Authors of publication: Vasconcelos, Thatyana R. A.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o222 - o226
• a: 15.2414 ± 0.0002 Å
• b: 22.643 ± 0.0009 Å
• c: 8.3783 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2891.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes