Information card for entry 2224210

Structure parameters

• Common name: HEPES
• Chemical name: 2-[4-(2-Hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate
• Formula: C8 H18 N2 O4 S
• Calculated formula: C8 H18 N2 O4 S
• SMILES: S(=O)(=O)(CC[NH+]1CCN(CC1)CCO)[O-]
• Title of publication: Redetermination of 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate at 100 K
• Authors of publication: Sledz, Pawel; Minor, Thomas; Chruszcz, Maksymilian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3027 - o3028
• a: 8.341 ± 0.001 Å
• b: 9.567 ± 0.001 Å
• c: 27.066 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2159.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes