Information card for entry 2300418

Structure parameters

• Formula: C13 H10 I N O2 S
• Calculated formula: C13 H10 I N O2 S
• SMILES: Ic1ccc(CSc2ccc(N(=O)=O)cc2)cc1
• 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: 7.4946 ± 0.0011 Å
• b: 7.7421 ± 0.0011 Å
• c: 11.4816 ± 0.0016 Å
• α: 95.418 ± 0.003°
• β: 103.879 ± 0.003°
• γ: 96.985 ± 0.003°
• Cell volume: 636.65 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 2300328
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No