Information card for entry 7205621

Structure parameters

• Chemical name: 1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol:2(dimer of Isoquinolin-3(2H)-one)
• Formula: C48 H36 N2 O4
• Calculated formula: C48 H22 N2 O4
• 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: 25.479 ± 0.003 Å
• b: 8.1154 ± 0.0008 Å
• c: 17.987 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3719.2 ± 0.7 ų
• Cell temperature: 286 ± 2 K
• Ambient diffraction temperature: 286 ± 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: 0.1681
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2565
• Weighted residual factors for all reflections included in the refinement: 0.3356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No