Information card for entry 2009902

Structure parameters

• Chemical name: sodium cyclododecylsulfate trihydrate
• Formula: C12 H29 Na O7 S
• Calculated formula: C12 H27 Na O7 S
• SMILES: S(=O)(=O)(OC1CCCCCCCCCCC1)[O-].[Na+].O.O.O
• Title of publication: Sodium cyclododecyl sulfate trihydrate, Na^+^.C~12~H~23~O~4~S^{‒^}.3H~2~O
• Authors of publication: Rudert, Rainer; Vollhardt, Dieter; Czichocki, Gunther
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1054 - 1057
• a: 6.448 ± 0.003 Å
• b: 6.394 ± 0.001 Å
• c: 21.392 ± 0.004 Å
• α: 90°
• β: 95.37 ± 0.03°
• γ: 90°
• Cell volume: 878.1 ± 0.5 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.038
• Goodness-of-fit parameter for significantly intense reflections: 3.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No