Information card for entry 2241825

Structure parameters

• Chemical name: ((<i>E</i>)-{2-[(<i>E</i>)-(4-Hydroxynaphthalen-1-yl)methylidene]hydrazin-1-yl}(methylsulfanyl)methylidene)azanium hydrogen sulfate monohydrate
• Formula: C13 H17 N3 O6 S2
• Calculated formula: C13 H17 N3 O6 S2
• SMILES: S(=O)(=O)(O)[O-].c1cc(O)c2ccccc2c1C=NNC(=[NH2+])SC.O
• Title of publication: Synthesis and crystal structure of ((<i>E</i>)-{2-[(<i>E</i>)-(4-hydroxynaphthalen-1-yl)methylidene]hydrazin-1-yl}(methylsulfanyl)methylidene)azanium hydrogen sulfate monohydrate
• Authors of publication: Nehar, Oussama; Louhibi, Samira; Boukli-Hacene, Leila; Roisnel, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1326 - 1329
• a: 6.3726 ± 0.0005 Å
• b: 14.2549 ± 0.0011 Å
• c: 18.2817 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1660.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes