Information card for entry 2206999

Structure parameters

• Common name: MOPS
• Chemical name: 3-(morpholinium-1-yl)propanesulfonate
• Formula: C7 H15 N O4 S
• Calculated formula: C7 H15 N O4 S
• SMILES: S(=O)(=O)([O-])CCC[NH+]1CCOCC1
• Title of publication: 3-(Morpholinium-1-yl)propanesulfonate
• Authors of publication: Maksymilian Chruszcz; Heping Zheng; Marcin Cymborowski; Anna Gawlicka-Chruszcz; Wladek Minor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3190 - o3191
• a: 6.149 ± 0.001 Å
• b: 11.255 ± 0.001 Å
• c: 27.402 ± 0.001 Å
• α: 90°
• β: 90.431 ± 0.001°
• γ: 90°
• Cell volume: 1896.4 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes