Information card for entry 2014385

Structure parameters

• Chemical name: (E,E)-N,N'-bis(4-nitrobenzylidene)hexane-1,6-diamine
• Formula: C20 H22 N4 O4
• Calculated formula: C20 H22 N4 O4
• SMILES: c1(ccc(cc1)N(=O)=O)/C=N/CCCCCC/N=C/c1ccc(cc1)N(=O)=O
• Title of publication: Three-dimensional supramolecular structures in (<i>E</i>,<i>E</i>)-<i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)butane-1,4-diamine and (<i>E</i>,<i>E</i>)-<i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)hexane-1,6-diamine
• 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: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o1 - o4
• a: 6.1908 ± 0.0003 Å
• b: 4.9761 ± 0.0002 Å
• c: 30.1095 ± 0.0015 Å
• α: 90°
• β: 94.331 ± 0.003°
• γ: 90°
• Cell volume: 924.91 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes