Information card for entry 7218505

Structure parameters

• Common name: 9-tert-butylacridizinium bromide monohydrate
• Formula: C17 H20 Br N O
• Calculated formula: C17 H20 Br N O
• SMILES: c1cccc2cc3cc(ccc3c[n+]12)C(C)(C)C.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: 18.08801 ± 0.00059 Å
• b: 12.04679 ± 0.00049 Å
• c: 7.2298 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1575.39 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor R(I) for significantly intense reflections: 0.021
• Goodness-of-fit parameter for all reflections: 2.552
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No