Information card for entry 2207293

Structure parameters

• Chemical name: N,N'-bis(3-nitrobenzylidene)octane-1,8-diamine
• Formula: C22 H26 N4 O4
• Calculated formula: C22 H26 N4 O4
• SMILES: c1c(cc(cc1)/C=N/CCCCCCCC/N=C/c1cccc(c1)N(=O)=O)N(=O)=O
• Title of publication: Sheets of π-stacked centrosymmetric molecules in <i>N</i>,<i>N</i>'-bis(3-nitrobenzylidene)octane-1,8-diamine
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3551 - o3553
• a: 8.1297 ± 0.0005 Å
• b: 19.2452 ± 0.0015 Å
• c: 7.4113 ± 0.0004 Å
• α: 90°
• β: 115.321 ± 0.004°
• γ: 90°
• Cell volume: 1048.15 ± 0.12 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: 0.1339
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes