Information card for entry 2013854

Structure parameters

• Chemical name: 3-Iodobenzaldehyde 2,4-dinitrophenylhydrazone
• Formula: C13 H9 I N4 O4
• Calculated formula: C13 H9 I N4 O4
• SMILES: c1(cc(ccc1)I)/C=N/Nc1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Hydrogen-bonded chains of rings in 3-iodobenzaldehyde 2,4-dinitrophenylhydrazone and 4-iodobenzaldehyde 2,4-dinitrophenylhydrazone, and a three-dimensional framework in 4-iodobenzaldehyde 4-nitrophenylhydrazone generated by the combination of N—H···O and C—H···O hydrogen bonds with iodo‒nitro interactions
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o19 - o23
• a: 30.0604 ± 0.0009 Å
• b: 13.5628 ± 0.0004 Å
• c: 7.0263 ± 0.0002 Å
• α: 90°
• β: 101.39 ± 0.002°
• γ: 90°
• Cell volume: 2808.23 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0696
• 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: Yes