Information card for entry 4083992

Structure parameters

• Formula: C28 H30 Fe4 O2
• Calculated formula: C28 H30 Fe4 O2
• SMILES: [Fe]12345678([Fe]9%10%11%12%13%14%15%16([Fe]%17%18%19%20%21%22%23([Fe]%24%25%26%2719([CH]3%18[CH]2%10%17)([C]4%11=O)([C]%12%19=O)[c]1([cH]%27[cH]%26[cH]%25[cH]%241)C)[c]1([cH]%23[cH]%22[cH]%21[cH]%201)C)[c]1([cH]%13[cH]%14[cH]%15[cH]%161)C)[c]1([cH]5[cH]6[cH]7[cH]81)C
• Title of publication: Stepwise Reduction of Four Carbonyl Ligands in (η5-C5H4Me)4Fe4(μ3-CO)4To Produce Clusters Containing μ3-Methylidyne and/or Acetylene Ligands
• Authors of publication: Okazaki, Masaaki; Ohtani, Takeo; Takano, Masato; Ogino, Hiroshi
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 17
• Pages of publication: 4055
• a: 9.353 ± 0.001 Å
• b: 15.634 ± 0.001 Å
• c: 32.792 ± 0.004 Å
• α: 90°
• β: 98.174 ± 0.008°
• γ: 90°
• Cell volume: 4746.3 ± 0.8 ų
• Cell temperature: 150.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No