Information card for entry 4073006

Structure parameters

• Formula: C23 H18 Fe2 O6
• Calculated formula: C23 H18 Fe2 O6
• SMILES: [Fe]123([Fe]4567(C#[O])(C#[O])[c]89[cH]4[cH]5[cH]6[c]78[CH]2=[CH]3[C@H]([C@]1(OCC)c1ccccc1)C9)(C#[O])(C#[O])C#[O].[Fe]123([Fe]4567(C#[O])(C#[O])[c]89[cH]4[cH]5[cH]6[c]78[CH]2=[CH]3[C@@H]([C@@]1(OCC)c1ccccc1)C9)(C#[O])(C#[O])C#[O]
• Title of publication: Thermolytic Products Derived from Thermolysis of Cycloolefin-Coordinated Diiron Bridging Carbene Complexes†
• Authors of publication: Zhang, Lei; Sun, Jie; Zhu, Huping; Tsumori, Nobuko; Xu, Qiang; Chen, Jiabi
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 2630
• a: 10.6638 ± 0.001 Å
• b: 12.03 ± 0.001 Å
• c: 16.6822 ± 0.0014 Å
• α: 90°
• β: 105.89 ± 0.002°
• γ: 90°
• Cell volume: 2058.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No