Information card for entry 2014910

Structure parameters

• Chemical name: 1-(2-Iodophenyl)-4-(4-nitrophenyl)-2,3-diaza-1,3-butadiene
• Formula: C14 H10 I N3 O2
• Calculated formula: C14 H10 I N3 O2
• SMILES: c1(ccc(N(=O)=O)cc1)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: 27.947 ± 0.0011 Å
• b: 8.0563 ± 0.0003 Å
• c: 13.7464 ± 0.0005 Å
• α: 90°
• β: 117.425 ± 0.001°
• γ: 90°
• Cell volume: 2747.16 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes