Information card for entry 7154857

Structure parameters

• Formula: C9 H11 N5 S
• Calculated formula: C9 H11 N5 S
• SMILES: S(c1nc(n2nc(C)cc2N)ccn1)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: 21.0057 ± 0.0003 Å
• b: 4.0646 ± 0.0001 Å
• c: 12.0663 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1030.22 ± 0.03 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No