Information card for entry 7231350

Structure parameters

• Chemical name: 1-Iodo-5-nitroisoquinoline
• Formula: C9 H5 I N2 O2
• Calculated formula: C9 H5 I N2 O2
• Title of publication: Effects of hydrogen bonding on the gas-phase reactivity of didehydroisoquinolinium cation isomers.
• Authors of publication: Vinueza, Nelson R.; Jankiewicz, Bartłomiej J; Gallardo, Vanessa A.; Nash, John J.; Kenttämaa, Hilkka I
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 33
• Pages of publication: 21567 - 21572
• a: 7.6101 ± 0.0013 Å
• b: 8.0298 ± 0.0007 Å
• c: 8.5371 ± 0.0009 Å
• α: 81.12 ± 0.006°
• β: 65.955 ± 0.012°
• γ: 73.612 ± 0.011°
• Cell volume: 456.6 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No