Information card for entry 2242546

Structure parameters

• Chemical name: Ethane-1,2-diaminium 3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-5-nitro-2-oxidobenzenesulfonate dihydrate
• Formula: C23 H27 N5 O10 S
• Calculated formula: C23 H27 N5 O10 S
• SMILES: c1(cc(cc(c1[O-])S(=O)(=O)[O-])N(=O)=O)N/N=C(\C(=O)c1ccccc1)C(=O)c1ccccc1.C(C[NH3+])[NH3+].O.O
• Title of publication: Crystal structure and Hirshfeld surface analysis of ethane-1,2-diaminium 3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-5-nitro-2-oxidobenzenesulfonate dihydrate
• Authors of publication: Atioğlu, Zeliha; Akkurt, Mehmet; Toze, Flavien A. A.; Huseynov, Fatali E.; Hajiyeva, Sarvinaz F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 1021 - 1025
• a: 7.059 ± 0.0006 Å
• b: 23.851 ± 0.002 Å
• c: 15.3622 ± 0.0013 Å
• α: 90°
• β: 93.337 ± 0.003°
• γ: 90°
• Cell volume: 2582.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes