Information card for entry 4116662

Structure parameters

• Formula: C49 H40 Fe8 O9
• Calculated formula: C49 H40 Fe8 O9
• SMILES: [Fe]123456789([Fe]%10%11%12%13%14%15%16%17([Fe]%18%19%20%21%22%231([Fe]1%24%25%262%10([C]3%18=O)([C]%12%19=O)([C]5%13=O)[cH]2[cH]1[cH]%24[cH]%25[cH]%262)([C]4%11=O)[cH]1[c]%20([cH]%21[cH]%22[cH]%231)C(O)[c]12[cH]3[Fe]45%10%11%12%13%181([Fe]1%19%20%21%22%23%24%25([Fe]%26%27%28%29%30%314([Fe]4%32%33%3451([C]%10%26=O)([C]%20%27=O)([C]%12%21=O)[cH]1[cH]4[cH]%32[cH]%33[cH]%341)([C]%11%19=O)[cH]1[cH]%28[cH]%29[cH]%30[cH]%311)[cH]1[cH]%25[cH]%24[cH]%23[cH]%221)[cH]2[cH]%13[cH]3%18)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Functionalization of Cp4Fe4(CO)4: Contrasts and Comparisons with Ferrocene
• Authors of publication: Mark D. Westmeyer; Mark A. Massa; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 114 - 123
• a: 30.471 ± 0.003 Å
• b: 9.5138 ± 0.0008 Å
• c: 15.0487 ± 0.0013 Å
• α: 90°
• β: 110.752 ± 0.002°
• γ: 90°
• Cell volume: 4079.5 ± 0.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for all reflections: 0.185
• Weighted residual factors for significantly intense reflections: 0.1657
• Goodness-of-fit parameter for all reflections: 1.303
• Goodness-of-fit parameter for significantly intense reflections: 1.318
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No