Information card for entry 2233200

Structure parameters

• Chemical name: Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C22 H21 Fe N3 O2
• Calculated formula: C22 H21 Fe N3 O2
• Title of publication: Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Guzei, Ilia A.; Spencer, Lara C.; Munyaneza, Apollinaire; Darkwa, James
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: m35 - m36
• a: 10.3913 ± 0.0002 Å
• b: 10.6343 ± 0.0002 Å
• c: 10.7371 ± 0.0002 Å
• α: 86.6909 ± 0.0008°
• β: 65.5907 ± 0.0007°
• γ: 63.8778 ± 0.0007°
• Cell volume: 958.82 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0262
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes