Information card for entry 2100528

Structure parameters

• Chemical name: (E,E)-1-(2-nitrophenyl)-4-(3-nitrophenyl)-2,3-diaza-1,3-butadiene
• Formula: C14 H10 N4 O4
• Calculated formula: C14 H10 N4 O4
• SMILES: O=N(=O)c1c(cccc1)/C=N/N=C/c1cc(N(=O)=O)ccc1
• Title of publication: Isomers and polymorphs of (<i>E</i>,<i>E</i>)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes
• Authors of publication: Glidewell, Christopher; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 666 - 675
• a: 7.8036 ± 0.0002 Å
• b: 7.0914 ± 0.0003 Å
• c: 12.3424 ± 0.0004 Å
• α: 90°
• β: 101.742 ± 0.002°
• γ: 90°
• Cell volume: 668.72 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No