Information card for entry 2215092

Structure parameters

• Chemical name: 9-Oxo-4,5-diazoniafluorene sulfate
• Formula: C11 H8 N2 O5 S
• Calculated formula: C11 H8 N2 O5 S
• SMILES: c12c(ccc[nH+]1)C(=O)c1c2[nH+]ccc1.[O-]S(=O)(=O)[O-]
• Title of publication: 9-Oxo-4,5-diazoniafluorene sulfate
• Authors of publication: Rillema, D. Paul; Kirgan, Robert; Moore, Curtis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3740 - o3740
• a: 11.9016 ± 0.0012 Å
• b: 11.9344 ± 0.0012 Å
• c: 7.8351 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1112.89 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes