Information card for entry 1551736

Structure parameters

• Formula: C6 H12 N2 O5 S
• Calculated formula: C6 H12 N2 O5 S
• SMILES: S(=O)(=O)([O-])[O-].[nH+]1cc(ccc1)C[NH3+].O
• Title of publication: Synthesis and Crystal Structure of (3-NH3CH2C5H4NH)SO4·H2O
• Authors of publication: MAROUANI, Houda; RZAIGUI, Mohamed; AL-DEYAB, Salem S.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 25
• a: 6.493 ± 0.005 Å
• b: 11.56 ± 0.006 Å
• c: 13.384 ± 0.008 Å
• α: 90°
• β: 118.19 ± 0.05°
• γ: 90°
• Cell volume: 885.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1224
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No