Information card for entry 2006379

Structure parameters

• Chemical name: 3-(1,8-naphthalenedicarboximido)benzonitrile, or N-(3-benzonitrile)-1,8-naphthalimide or strict IUPAC name 3-(1,3-dioxo-2,3-dihydro-1H-naphtho-[1,8-cd]- azin-2yl)benzonitrile
• Formula: C19 H10 N2 O2
• Calculated formula: C19 H10 N2 O2
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1c1cc(C#N)ccc1
• Title of publication: 3-(1,8-Naphthalenedicarboximido)benzonitrile [or <i>N</i>-(3-Cyanophenyl)-1,8-naphthalimide], C~19~H~10~N~2~O~2~
• Authors of publication: Batchelor, Rhys A.; Hunter, Christopher A.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1117 - 1119
• a: 14.997 ± 0.006 Å
• b: 12.898 ± 0.009 Å
• c: 14.743 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2852 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections: 0.1626
• Weighted residual factors for significantly intense reflections: 0.1373
• Goodness-of-fit parameter for all reflections: 0.926
• Goodness-of-fit parameter for significantly intense reflections: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No