Information card for entry 2005129

Structure parameters

• Formula: C8 H18 N2 O4 S
• Calculated formula: C8 H18 N2 O4 S
• SMILES: S(=O)(=O)([O-])CCN1CC[NH+](CC1)CCO
• Title of publication: HEPES
• Authors of publication: Wouters, J.; Häming, L.; Sheldrick, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1687 - 1688
• a: 11.804 ± 0.003 Å
• b: 11.392 ± 0.003 Å
• c: 16.256 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2186 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1362
• Weighted residual factors for significantly intense reflections: 0.1334
• Goodness-of-fit parameter for all reflections: 1.103
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No