Information card for entry 2215195

Structure parameters

• Chemical name: Diaqua[2,6-bis(2,6-diethyl-4-sulfonatophenyl)-3,5-dimethyl-2,6-\ diazoniaheptan-4-ido]sodium(I)
• Formula: C25 H37 N2 Na O8 S2
• Calculated formula: C25 H33 N2 Na O8 S2
• SMILES: c1(S(=O)(=O)O2)cc(c(c(CC)c1)NC(=CC(=[NH+]c1c(cc(S(=O)(=O)O[Na]2([OH2])[OH2])cc1CC)CC)C)C)CC
• Title of publication: Diaqua[2,6-bis(2,6-diethyl-4-sulfonatophenyl)-3,5-dimethyl-2,6-diazoniaheptan-4-ido]sodium(I)
• Authors of publication: Guo, Xu-Ming; Wang, Qi-Bao; Harms, Klaus; Sun, Hong-Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2316 - m2316
• a: 12.1767 ± 0.0003 Å
• b: 12.1767 ± 0.0003 Å
• c: 41.055 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6087.3 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes