Information card for entry 2219472

Structure parameters

• Chemical name: Ethylenediammonium bis(5-methyl-3-oxo-2-phenyl-2,3-dihydropyrazol-1-ide)
• Formula: C22 H28 N6 O2
• Calculated formula: C22 H28 N6 O2
• SMILES: c1([O-])n(c2ccccc2)nc(c1)C.[NH3+]CC[NH3+].c1([O-])cc(nn1c1ccccc1)C
• Title of publication: Ethylenediammonium bis(5-methyl-3-oxo-2-phenyl-2,3-dihydropyrazol-1-ide): a hydrogen-bond-supported supramolecular ionic assembly
• Authors of publication: Xu, Ruibo; Xu, Xingyou; Wang, Daqi; Yang, Xujie; Wang, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1808 - o1809
• a: 17.179 ± 0.002 Å
• b: 17.179 ± 0.002 Å
• c: 7.0929 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2093.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes