Information card for entry 4507903

Structure parameters

• Formula: C32 H18 N6 O
• Calculated formula: C32 H18 N6 O
• SMILES: O=C1/C(=N\Nc2cccc3c2cccc3)c2c(C=C1)cccc2.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N
• Title of publication: Solid-State N‒H···O/O‒H···N Tautomerism in Resonance-Assisted 1-(Arylazo)-2-Naphthols and Its Through-Spaceπ* ←πPerturbation in TCNQ Cocrystals. A Variable-Temperature X-ray Crystal Study
• Authors of publication: Gilli, Gastone; Bertolasi, Valerio; Gilli, Paola
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3308
• a: 17.5156 ± 0.0003 Å
• b: 8.0097 ± 0.0001 Å
• c: 18.5347 ± 0.0004 Å
• α: 90°
• β: 112.379 ± 0.0008°
• γ: 90°
• Cell volume: 2404.48 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No