Information card for entry 8103153

Structure parameters

• Chemical name: Acridinium chloride monohydrate
• Formula: C13 H12 Cl N O
• Calculated formula: C13 H12 Cl N O
• SMILES: [Cl-].[nH+]1c2ccccc2cc2ccccc12.O
• Title of publication: Crystal structure of acridinium chloride monohydrate, [C13H10N]Cl · H2O
• Authors of publication: Kwang Ha
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 3
• Pages of publication: 321
• a: 5.442 ± 0.002 Å
• b: 14.935 ± 0.005 Å
• c: 6.931 ± 0.002 Å
• α: 90°
• β: 99.016 ± 0.008°
• γ: 90°
• Cell volume: 556.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No