Information card for entry 4062742

Structure parameters

• Formula: C56 H60 Fe8 O4
• Calculated formula: C56 H60 Fe8 O4
• SMILES: [Fe]1234%19%20([C]5([Fe]6789%10([CH]%19%21[CH]%11%20[Fe]%12%13%14%15%21([C]6([Fe]5%116%16%17%18[cH]5[cH]6[cH]%16[c]%17([cH]5%18)C)=O)[cH]5[cH]%12[cH]%13[c]%14([cH]5%15)C)[cH]5[c]7([cH]8[cH]9[cH]5%10)C)=O)[cH]5[c]1([cH]2[cH]3[cH]45)C
• Title of publication: Reversible Cleavage and Recombination of an Acetylenic Carbon-Carbon Bond on a Tetrairon Cluster Coupled with a Two-Electron Redox Reaction
• Authors of publication: Masaaki Okazaki; Takeo Ohtani; Hiroshi Ogino
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4104 - 4105
• 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 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No