Information card for entry 2300434

Structure parameters

• Formula: C7 H12 N4 O3 S
• Calculated formula: C7 H12 N4 O3 S
• SMILES: Nc1ccc(cc1)S(=O)(=O)N=C(N)N.O
• Title of publication: Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
• Authors of publication: Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 213 - 215
• a: 5.6245 ± 0.0017 Å
• b: 7.354 ± 0.003 Å
• c: 12.521 ± 0.005 Å
• α: 90°
• β: 93.445 ± 0.013°
• γ: 90°
• Cell volume: 517 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 2300344
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No