Information card for entry 2016356

Structure parameters

• Common name: hexaaquanickel(II) 5-aminonaphthalene-1-sulfonate trihydrate
• Chemical name: hexaaquanickel(II) bis(5-aminonaphthalene-1-sulfonate) trihydrate
• Formula: C20 H34 N2 Ni O15 S2
• Calculated formula: C20 H34 N2 Ni O15 S2
• SMILES: c1(cccc2c(N)cccc12)S(=O)(=O)[O-].[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.c1(cccc2c(cccc12)N)S(=O)(=O)[O-].O
• Title of publication: 5-Aminonaphthalene-1-sulfonic acid and its manganese, nickel and cobalt salts
• Authors of publication: Genther, Dane J.; Squattrito, Philip J.; Kirschbaum, Kristin; Yearley, Eric J.; Pinkerton, A. Alan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m604 - m609
• a: 8.1031 ± 0.0006 Å
• b: 22.9375 ± 0.0018 Å
• c: 7.4607 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.68 ± 0.19 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes