Information card for entry 2209918

Structure parameters

• Chemical name: 1,3-Bis(3-ferrocenyl-5-methyl-1H-pyrazol-1-ylcarbonyl)benzene
• Formula: C36 H30 Fe2 N4 O2
• Calculated formula: C36 H30 Fe2 N4 O2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[c]7(c2nn(c(c2)C)C(=O)c2cccc(c2)C(=O)n2nc(cc2C)[c]23[Fe]45679%10%11([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]7[cH]9[cH]%10[cH]%112)[cH]81
• Title of publication: 1,3-Bis(3-ferrocenyl-5-methyl-1<i>H</i>-pyrazol-1-ylcarbonyl)benzene
• Authors of publication: Yao-Cheng Shi; Chun-Xia Sui; Bei-Bei Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1954 - m1955
• a: 10.559 ± 0.002 Å
• b: 11.727 ± 0.002 Å
• c: 13.401 ± 0.003 Å
• α: 87.87 ± 0.03°
• β: 67.41 ± 0.03°
• γ: 78.4 ± 0.03°
• Cell volume: 1499.3 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes