Information card for entry 2205206

Structure parameters

• Chemical name: trans-4-(Ferrocenylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C22 H21 Fe N3 O
• Calculated formula: C22 H21 Fe N3 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)\C=N/C1C(=O)N(N(C=1C)C)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: <i>trans</i>-4-(Ferrocenylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Wu, Hong-Fei; Wang, Hong-Xing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m580 - m581
• a: 7.4749 ± 0.0006 Å
• b: 17.426 ± 0.002 Å
• c: 14.443 ± 0.002 Å
• α: 90°
• β: 101.087 ± 0.008°
• γ: 90°
• Cell volume: 1846.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes