Information card for entry 2220676

Structure parameters

• Chemical name: 1-Acetyl-5-ferrocenyl-3-phenyl-2-pyrazoline
• Formula: C21 H20 Fe N2 O
• Calculated formula: C21 H20 Fe N2 O
• SMILES: c1(ccccc1)C1=NN(C(C1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C(=O)C
• Title of publication: 1-Acetyl-5-ferrocenyl-3-phenyl-2-pyrazoline
• Authors of publication: Karadayı, Nevzat; Turgut Cin, Günseli; Demirel, Seda; Çakıcı, Abban; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m127 - m128
• a: 6.0762 ± 0.0004 Å
• b: 43.155 ± 0.002 Å
• c: 7.3512 ± 0.0004 Å
• α: 90°
• β: 116.218 ± 0.004°
• γ: 90°
• Cell volume: 1729.31 ± 0.18 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: 0.0433
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes