Information card for entry 2227647

Structure parameters

• Chemical name: Disodium 4,5,6-trihydroxybenzene-1,3-disulfonate dihydrate
• Formula: C6 H8 Na2 O11 S2
• Calculated formula: C6 H8 Na2 O11 S2
• SMILES: c1(cc(c(c(c1O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].O.O
• Title of publication: Disodium 4,5,6-trihydroxybenzene-1,3-disulfonate dihydrate
• Authors of publication: Song, E.; Podschun, J.; Wilberts, H.; Beginn, U.; Reuter, H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1265
• a: 6.9282 ± 0.0004 Å
• b: 9.1952 ± 0.0005 Å
• c: 10.6171 ± 0.0006 Å
• α: 68.303 ± 0.003°
• β: 75.984 ± 0.003°
• γ: 68.455 ± 0.002°
• Cell volume: 580.1 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes