Information card for entry 7154858

Structure parameters

• Formula: C9 H11 N5 S
• Calculated formula: C9 H11 N5 S
• SMILES: S(c1nc(ccn1)n1nc(N)cc1C)C
• Title of publication: The application of design of experiments (DoE) reaction optimisation and solvent selection in the development of new synthetic chemistry.
• Authors of publication: Murray, Paul M.; Bellany, Fiona; Benhamou, Laure; Bučar, Dejan-Krešimir; Tabor, Alethea B.; Sheppard, Tom D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2373 - 2384
• a: 7.5439 ± 0.0001 Å
• b: 23.345 ± 0.0004 Å
• c: 5.8584 ± 0.0001 Å
• α: 90°
• β: 96.946 ± 0.002°
• γ: 90°
• Cell volume: 1024.16 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0339
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No