Information card for entry 2209371

Structure parameters

• Chemical name: 2,6-Bis(3-ferrocenyl-5-methyl-1H-pyrazol-1-ylcarbonyl)pyridine
• Formula: C35 H29 Fe2 N5 O2
• Calculated formula: C35 H29 Fe2 N5 O2
• SMILES: Cc1n(nc([c]23[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]([cH]8[cH]29)[cH]3%10)c1)C(=O)c1nc(ccc1)C(=O)n1nc(cc1C)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: 2,6-Bis(3-ferrocenyl-5-methyl-1<i>H</i>-pyrazol-1-ylcarbonyl)pyridine
• Authors of publication: Yao-Cheng Shi; Bei-Bei Zhu; Chun-Xia Sui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m1651 - m1653
• a: 10.483 ± 0.002 Å
• b: 11.85 ± 0.002 Å
• c: 13.033 ± 0.003 Å
• α: 88.76 ± 0.03°
• β: 68.75 ± 0.03°
• γ: 78.92 ± 0.03°
• Cell volume: 1478.8 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0777
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes