Information card for entry 7201687

Structure parameters

• Formula: C8 H13 N3 O3 S
• Calculated formula: C8 H13 N3 O3 S
• Title of publication: Isomerism and interpenetration in hydrogen-bonded network structures
• Authors of publication: Burke, Nichola J.; Burrows, Andrew D.; Mahon, Mary F.; Warren, John E.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 15
• a: 11.8517 ± 0.0007 Å
• b: 10.8528 ± 0.0007 Å
• c: 9.1258 ± 0.0005 Å
• α: 90°
• β: 111.267 ± 0.002°
• γ: 90°
• Cell volume: 1093.86 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.6867 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No