Information card for entry 4116661

Structure parameters

• Formula: C46 H43 Cl2 Fe4 O4 P Ru
• Calculated formula: C46 H43 Cl2 Fe4 O4 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P]([c]67[Fe]89%10%11%12%13%14%15([Fe]%16%17%18%19%20%21%22%23([Fe]%24%25%26%27%28%298([Fe]8%30%31%329%16([C]%18%24=O)([C]%11%19=O)([C]%12%25=O)[cH]9[cH]8[cH]%30[cH]%31[cH]%329)([C]%10%17=O)[cH]8[cH]%26[cH]%27[cH]%28[cH]%298)[cH]8[cH]%20[cH]%21[cH]%22[cH]%238)[cH]([cH]%13[cH]6%14)[cH]7%15)(c6ccccc6)c6ccccc6)[cH]6[c]1([cH]2[cH]3[c]4([cH]56)C)C(C)C
• 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: 28.1184 ± 0.0005 Å
• b: 9.5734 ± 0.0002 Å
• c: 14.8812 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4005.85 ± 0.11 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.0994
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKαlpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No