Information card for entry 7021029

Structure parameters

• Formula: C17 H12 N4 O2 S
• Calculated formula: C17 H12 N4 O2 S
• SMILES: S(N=C(c1ccccn1)c1ccccn1)c1ccccc1N(=O)=O
• Title of publication: Synthesis and structural studies on thioimides, R(2)C[double bond, length as m-dash]NSR and sulfur diimides, R(2)C[double bond, length as m-dash]NSN[double bond, length as m-dash]CR(2).
• Authors of publication: Melen, Rebecca L.; Eisler, Dana J.; Hewitt, Rachel A.; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 11
• Pages of publication: 3888 - 3895
• a: 8.8032 ± 0.0002 Å
• b: 11.8517 ± 0.0002 Å
• c: 16.3949 ± 0.0004 Å
• α: 74.4123 ± 0.0009°
• β: 76.19 ± 0.001°
• γ: 71.295 ± 0.001°
• Cell volume: 1538.63 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No