Information card for entry 1502680

Structure parameters

• Chemical name: 1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)
• Formula: C44 H40 N2 O4
• Calculated formula: C44 H40 N2 O4
• SMILES: OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=c1n(ccc(c1)C)C.O=c1n(ccc(c1)C)C
• Title of publication: Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.
• Authors of publication: Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 27
• Pages of publication: 7377 - 7381
• a: 8.4124 ± 0.0007 Å
• b: 10.7275 ± 0.001 Å
• c: 11.4652 ± 0.001 Å
• α: 67.875 ± 0.002°
• β: 84.032 ± 0.002°
• γ: 67.981 ± 0.002°
• Cell volume: 887.73 ± 0.14 ų
• Cell temperature: 280 ± 2 K
• Ambient diffraction temperature: 280 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No