Information card for entry 2015917

Structure parameters

• Chemical name: Acetone 2,4-dinitrophenylhydrazone
• Formula: C9 H10 N4 O4
• Calculated formula: C9 H10 N4 O4
• SMILES: O=N(=O)c1c(NN=C(C)C)ccc(N(=O)=O)c1
• Title of publication: A re-examination of supramolecular aggregation in two polymorphs of acetone 2,4-dinitrophenylhydrazone
• Authors of publication: Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o231 - o233
• a: 7.0932 ± 0.0003 Å
• b: 8.2032 ± 0.0004 Å
• c: 10.0526 ± 0.0004 Å
• α: 66.613 ± 0.002°
• β: 88.822 ± 0.003°
• γ: 77.387 ± 0.003°
• Cell volume: 522.49 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1171
• 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: Yes