Information card for entry 2017177

Structure parameters

• Chemical name: 1,1,6,6-tetraphenyl-2,4-hexdiyne-1,6-diol–4-methyl-2-(1<i>H</i>)-pyridone (1/2)
• Formula: C42 H36 N2 O4
• Calculated formula: C42 H36 N2 O4
• SMILES: C(#CC(c1ccccc1)(O)c1ccccc1)C#CC(c1ccccc1)(O)c1ccccc1.O=c1cc(cc[nH]1)C.[nH]1ccc(cc1=O)C
• Title of publication: Structural effects on the solid-state photodimerization of 2-pyridone derivatives in inclusion compounds
• Authors of publication: Telzhensky, Marina; Kaftory, Menahem
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o314 - o320
• a: 8.64 ± 0.002 Å
• b: 10.203 ± 0.002 Å
• c: 11.403 ± 0.003 Å
• α: 106.71 ± 0.03°
• β: 111.54 ± 0.02°
• γ: 95.87 ± 0.02°
• Cell volume: 870.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0859
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes