Information card for entry 2016747

Structure parameters

• Chemical name: bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) peroxodisulfate dihydrate
• Formula: C28 H30 N4 O10 S2
• Calculated formula: C28 H30 N4 O10 S2
• SMILES: c1(ccc2ccc3ccc(nc3c2[nH+]1)C)C.[O-]S(=O)(=O)OOS(=O)(=O)[O-].O.c1(ccc2ccc3ccc(nc3c2[nH+]1)C)C.O
• Title of publication: An unusual two-dimensional hydrogen-bonding network in bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) peroxodisulfate dihydrate
• Authors of publication: Harvey, Miguel Angel; Baggio, Sergio; Garland, María Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o489 - o492
• a: 9.5644 ± 0.0019 Å
• b: 13.228 ± 0.003 Å
• c: 11.201 ± 0.002 Å
• α: 90°
• β: 93.39 ± 0.03°
• γ: 90°
• Cell volume: 1414.6 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes