Information card for entry 4507390

Structure parameters

• Chemical name: 1,1,6,6-Tetraphenyl-2,4-hexadiyne-1,6-diol : 2(2(1H)-pyridone)
• Formula: C40 H32 N2 O4
• Calculated formula: C40 H32 N2 O4
• SMILES: c1(ccccc1)C(O)(C#CC#CC(c1ccccc1)(O)c1ccccc1)c1ccccc1.O=c1[nH]cccc1.O=c1[nH]cccc1
• Title of publication: Unexpected Molecular Flip in Solid-State Photodimerization
• Authors of publication: Sreevidya, Thekku Veedu; Cao, Deng-Ke; Lavy, Tali; Botoshansky, Mark; Kaftory, Menahem
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 936
• a: 7.795 ± 0.002 Å
• b: 8.071 ± 0.002 Å
• c: 13.457 ± 0.003 Å
• α: 85.12 ± 0.02°
• β: 75.7 ± 0.02°
• γ: 81.12 ± 0.02°
• Cell volume: 809.6 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No