Information card for entry 7205617

Structure parameters

• Chemical name: 1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol:2(dimer of Isoquinolin-3(2H)-one).HOAc
• Formula: C35 H29 N2 O5
• Calculated formula: C34 H25 N2 O3.5
• 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: 14.166 ± 0.003 Å
• b: 9.432 ± 0.002 Å
• c: 20.139 ± 0.004 Å
• α: 90°
• β: 91.88 ± 0.02°
• γ: 90°
• Cell volume: 2689.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1034
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No