Information card for entry 2104794

Structure parameters

• Common name: HEPES
• Chemical name: 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid
• Formula: C8 H18 N2 O4 S
• Calculated formula: C8 H18 N2 O4 S
• SMILES: O=S(=O)([O-])CC[NH+]1CCN(CC1)CCO
• Title of publication: An experimental charge density of HEPES
• Authors of publication: Śledź, Paweł; Kamiński, Radosław; Chruszcz, Maksymilian; Zimmerman, Matthew D.; Minor, Wladek; Woźniak, Krzysztof
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: 482 - 492
• a: 8.3222 ± 0.0002 Å
• b: 9.5441 ± 0.0002 Å
• c: 27.0123 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2145.53 ± 0.08 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: 0.063
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections included in the refinement: 0.048
• RFsqd: 0.027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No