Information card for entry 2242920

Structure parameters

• Chemical name: 2-[(Imino-λ^5^-azanylidene)amino]-4-{(<i>E</i>)-3-[(imino-λ^5^-azanylidene)amino]prop-1-enyl}-<i>N</i>,<i>N</i>-dimethylimidazole-1-sulfonamide
• Formula: C8 H11 N9 O2 S
• Calculated formula: C8 H11 N9 O2 S
• SMILES: S(=O)(=O)(n1cc(nc1N=N#N)/C=C/CN=N#N)N(C)C
• Title of publication: Crystal structures of 4-{(<i>E</i>)-3-[(imino-λ^5^-azanylidene)amino]prop-1-enyl}-<i>N</i>,<i>N</i>-dimethylimidazole-1-sulfonamide and 2-[(imino-λ^5^-azanylidene)amino]-4-{(<i>E</i>)-3-[(imino-λ^5^-azanylidene)amino]prop-1-enyl}-<i>N</i>,<i>N</i>-dimethylimidazole-1-sulfonamide
• Authors of publication: Cruz, Lorenzo M.; Moore, Raakiyah Y.; Gutierrez, Marcela Torres; Herath, Apsara K.; Lovely, Carl J.; Yousufuddin, Muhammed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 695 - 699
• a: 6.6151 ± 0.0018 Å
• b: 9.563 ± 0.003 Å
• c: 11.634 ± 0.003 Å
• α: 108.645 ± 0.004°
• β: 105.994 ± 0.004°
• γ: 93.828 ± 0.004°
• Cell volume: 660.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes