Information card for entry 2237700

Structure parameters

• Chemical name: Phenazin-5-ium hydrogen sulfate monohydrate
• Formula: C12 H12 N2 O5 S
• Calculated formula: C12 H12 N2 O5 S
• SMILES: [nH+]1c2ccccc2nc2ccccc12.S(=O)(=O)(O)[O-].O
• Title of publication: Phenazin-5-ium hydrogen sulfate monohydrate
• Authors of publication: deGeorge, Joseph; Landee, Christopher P.; Turnbull, Mark M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o471
• a: 5.6565 ± 0.0004 Å
• b: 10.4019 ± 0.0006 Å
• c: 10.95 ± 0.0005 Å
• α: 89.693 ± 0.004°
• β: 87.202 ± 0.005°
• γ: 76.412 ± 0.005°
• Cell volume: 625.49 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes