Information card for entry 7218501

Structure parameters

• Formula: C13 H11 Br I N O
• Calculated formula: C13 H11 Br I N O
• SMILES: [n+]12c(cccc2)cc2cc(ccc2c1)I.O.[Br-]
• Title of publication: Solid-state photoreactivity of 9-substituted acridizinium bromide salts
• Authors of publication: Stratford, Samuel A.; Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10830
• a: 7.5841 ± 0.0006 Å
• b: 19.2894 ± 0.0016 Å
• c: 9.3211 ± 0.0009 Å
• α: 90°
• β: 105.886 ± 0.004°
• γ: 90°
• Cell volume: 1311.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No