Information card for entry 1571941

Structure parameters

• Chemical name: Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate
• Formula: C28 H30 N2 O12 S2
• Calculated formula: C28 H30 N2 O12 S2
• SMILES: c1(cccc2c1[nH+]ccc2)O.O=S(=O)([O-])c1c2cccc(S(=O)(=O)[O-])c2ccc1.O.O.c1(cccc2ccc[nH+]c12)O.O.O
• Title of publication: Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate
• Authors of publication: Nazarov, Yusufjon Eshkobilovich; Turaev, Khayit Khudaynazarovich; Alimnazarov, Bekmurod Khurramovich; Suyunov, Jabbor Ruziboevich; Umirova, Gulnora Abdurakhmonovna; Ibragimov, Bakhtiyar Tulyaganovich; Ashurov, Jamshid Mengnorovich
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 6
• Pages of publication: x240570
• a: 7.55855 ± 0.00008 Å
• b: 12.16674 ± 0.00013 Å
• c: 16.00467 ± 0.00017 Å
• α: 90°
• β: 94.7152 ± 0.001°
• γ: 90°
• Cell volume: 1466.85 ± 0.03 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No