Information card for entry 2102758

Structure parameters

• Chemical name: 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine, Pbcn polymorph
• Formula: C12 H9 Cl N4 O3
• Calculated formula: C12 H9 Cl N4 O3
• SMILES: n1c(Cl)c(ccc1)C(=O)NNc1c(N(=O)=O)cccc1
• Title of publication: Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions
• Authors of publication: Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: 101 - 110
• a: 22.2727 ± 0.0003 Å
• b: 8.2207 ± 0.0004 Å
• c: 13.5916 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2488.58 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No