Information card for entry 2221393

Structure parameters

• Chemical name: Bis[diamino(ethoxycarbonylamino)methylium] sulfate
• Formula: C8 H20 N6 O8 S
• Calculated formula: C8 H20 N6 O8 S
• SMILES: S(=O)(=O)([O-])[O-].O=C(OCC)NC(=[NH2+])N.O=C(OCC)NC(=[NH2+])N
• Title of publication: Bis[diamino(ethoxycarbonylamino)methylium] sulfate
• Authors of publication: Tahir, M. Nawaz; Muir, Christy; Danish, Muhammad; Tariq, Muhammad Ilyas; Ülkü, Dinçer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o785
• a: 9.3021 ± 0.0012 Å
• b: 11.0081 ± 0.0011 Å
• c: 17.1063 ± 0.0013 Å
• α: 90°
• β: 100.98 ± 0.003°
• γ: 90°
• Cell volume: 1719.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1096
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes