Information card for entry 7205615

Structure parameters

• Common name: isoquinolinone
• Chemical name: Isoquinolin-3(2H)-one
• Formula: C9 H7 N O
• Calculated formula: C9 H7 N O
• 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: 9.868 ± 0.002 Å
• b: 6.089 ± 0.001 Å
• c: 12.466 ± 0.002 Å
• α: 90°
• β: 108.14 ± 0.03°
• γ: 90°
• Cell volume: 711.8 ± 0.2 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: 0.0816
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No