Information card for entry 1520361

Structure parameters

• Formula: C8 H5 N3 O S
• Calculated formula: C8 H5 N3 O S
• SMILES: s1c(ccc1)c1oc(N)c(n1)C#N
• Title of publication: C8H5N3OS
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 709
• a: 6.1693 ± 0.0005 Å
• b: 7.0845 ± 0.0006 Å
• c: 10.3537 ± 0.0008 Å
• α: 87.871 ± 0.005°
• β: 74.394 ± 0.005°
• γ: 69.471 ± 0.005°
• Cell volume: 407.34 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No