Information card for entry 7201688

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: 7.287 ± 0.0006 Å
• b: 19.483 ± 0.0012 Å
• c: 14.679 ± 0.002 Å
• α: 90°
• β: 94.837 ± 0.005°
• γ: 90°
• Cell volume: 2076.6 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1136
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No