Information card for entry 4507385

Structure parameters

• Common name: Tetraphenylhexadiynediol and Dimethylpyridone
• Chemical name: 1,1,6,6-Tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,6-dimethyl-2(1H)-pyridone)
• Formula: C44 H40 N2 O4
• Calculated formula: C44 H40 N2 O4
• SMILES: OC(C#CC#CC(c1ccccc1)(O)c1ccccc1)(c1ccccc1)c1ccccc1.O=C1[C@H]2C=C[C@@](N1C)([C@@H]1C(=O)N([C@]2(C=C1)C)C)C
• 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: 10.238 ± 0.008 Å
• b: 9.059 ± 0.006 Å
• c: 19.82 ± 0.02 Å
• α: 90°
• β: 112.86 ± 0.04°
• γ: 90°
• Cell volume: 1694 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No