Information card for entry 2214003

Structure parameters

• Chemical name: N,N'-bis(3-nitrobenzylidene)propane-1,3-diamine
• Formula: C17 H16 N4 O4
• Calculated formula: C17 H16 N4 O4
• SMILES: c1(cccc(c1)/C=N/CCC/N=C/c1cccc(c1)N(=O)=O)N(=O)=O
• Title of publication: The Schiff base <i>N</i>,<i>N</i>'-bis(3-nitrobenzylidene)propane-1,3-diamine
• Authors of publication: Habibi, Mohammad Hossein; Mokhtari, Reza; Harrington, Ross W.; Clegg, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2881 - o2881
• a: 12.994 ± 0.003 Å
• b: 35.859 ± 0.012 Å
• c: 6.983 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3253.7 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes