Information card for entry 2016123

Structure parameters

• Chemical name: 1,10-phenanthrolin-1-ium 4-carboxybenzenesulfonate dihydrate
• Formula: C19 H18 N2 O7 S
• Calculated formula: C19 H18 N2 O7 S
• SMILES: S(=O)(=O)([O-])c1ccc(C(=O)O)cc1.O.O.[nH+]1cccc2ccc3cccnc3c12
• Title of publication: Different supramolecular assemblies in two 1:1 proton-transfer compounds of sulfobenzoic acids with aromatic amines
• Authors of publication: Zhang, Jing; Zhu, Long-Guan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o484 - o486
• a: 7.1807 ± 0.0006 Å
• b: 7.1807 ± 0.0006 Å
• c: 36.171 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1865.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes