Information card for entry 2014737

Structure parameters

• Chemical name: N,N'-bis(4-nitrobenzylidene)ethane-1,2-diamine
• Formula: C16 H14 N4 O4
• Calculated formula: C16 H14 N4 O4
• SMILES: c1(ccc(cc1)N(=O)=O)/C=N/CC/N=C/c1ccc(cc1)N(=O)=O
• Title of publication: π-Stacked hydrogen-bonded sheets in <i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)ethane-1,2-diamine and π-stacked hydrogen-bonded chains in <i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)propane-1,3-diamine
• Authors of publication: Bomfim, Joao A. S.; Wardell, James L.; Low, John N.; Skakle, Janet M. S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o53 - o56
• a: 9.1606 ± 0.0005 Å
• b: 7.2295 ± 0.0004 Å
• c: 11.5201 ± 0.0006 Å
• α: 90°
• β: 97.515 ± 0.001°
• γ: 90°
• Cell volume: 756.38 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes