Information card for entry 7205620

Structure parameters

• Chemical name: 1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol:2(Isoquinolin-3(2H)-one)
• Formula: C48 H36 N2 O4
• Calculated formula: C48 H36 N2 O4
• SMILES: C(#CC(c1ccccc1)(O)c1ccccc1)C#CC(c1ccccc1)(O)c1ccccc1.O=c1[nH]cc2c(c1)cccc2.[nH]1c(=O)cc2ccccc2c1
• Title of publication: Formation of different photodimers of isoquinolinone by irradiation of solid molecular compounds
• Authors of publication: Cao, Deng-Ke; Sreevidya, Thekku V.; Botoshansky, Mark; Golden, Gilad; Benedict, Jason B.; Kaftory, Menahem
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3181
• a: 25.4736 ± 0.0009 Å
• b: 8.5626 ± 0.0003 Å
• c: 16.9318 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3693.2 ± 0.2 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No