Information card for entry 2014909

Structure parameters

• Chemical name: 1-(2-Iodophenyl)-4-(3-nitrophenyl)-2,3-diaza-1,3-butadiene
• Formula: C14 H10 I N3 O2
• Calculated formula: C14 H10 I N3 O2
• SMILES: c1(cc(N(=O)=O)ccc1)C=NN=Cc1c(I)cccc1
• Title of publication: Supramolecular structures of three isomeric (<i>E</i>,<i>E</i>)-1-(2-iodophenyl)-4-(nitrophenyl)-2,3-diaza-1,3-butadienes: changes in intermolecular interactions consequent upon changes of substituent location
• 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: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o312 - o316
• a: 7.2969 ± 0.0003 Å
• b: 7.3235 ± 0.0003 Å
• c: 13.7939 ± 0.0006 Å
• α: 97.405 ± 0.002°
• β: 100.41 ± 0.002°
• γ: 107.59 ± 0.003°
• Cell volume: 677.73 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes