Information card for entry 2018052

Structure parameters

• Chemical name: (<i>E</i>,<i>E</i>)-<i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)benzene- 1,4-diamine
• Formula: C20 H14 N4 O4
• Calculated formula: C20 H14 N4 O4
• SMILES: c1(ccc(cc1)N(=O)=O)/C=N/c1ccc(/N=C/c2ccc(cc2)N(=O)=O)cc1
• Title of publication: Conformational polymorphism of (<i>E</i>,<i>E</i>)-<i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)benzene-1,4-diamine
• Authors of publication: Collas, Alain; Zeller, Matthias; Blockhuys, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o171 - o174
• a: 6.567 ± 0.001 Å
• b: 5.0227 ± 0.0007 Å
• c: 26.723 ± 0.005 Å
• α: 90°
• β: 102.558 ± 0.004°
• γ: 90°
• Cell volume: 860.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes