Information card for entry 2239853

Structure parameters

• Chemical name: 6,13-Bis[(pyridin-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.0^4,16^0^11,15^]hexadeca-1,3,8,10,15-pantaene-5,7,12,14-tetrone
• Formula: C26 H16 N4 O4
• Calculated formula: C26 H16 N4 O4
• SMILES: c1c(CN2C(=O)c3c4c5c(C(=O)N(Cc6ccncc6)C(=O)c5cc3)ccc4C2=O)ccnc1
• Title of publication: Crystal structure of <i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]naphthalene diimide
• Authors of publication: Nicolas-Gomez, Mariana; Martínez-Otero, Diego; Dorazco-González, Alejandro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o985 - o986
• a: 5.5891 ± 0.0004 Å
• b: 7.5232 ± 0.0005 Å
• c: 11.9525 ± 0.0008 Å
• α: 77.093 ± 0.003°
• β: 88.445 ± 0.004°
• γ: 87.59 ± 0.004°
• Cell volume: 489.37 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes