Information card for entry 4075637

Structure parameters

• Formula: C30 H28 Fe2 N O5.5
• Calculated formula: C30 H26 Fe2 N O5.5
• SMILES: [Fe]123([Fe]456([N](=C(c7ccc(cc7)C)C7C5[CH]3=[CH]2C1[CH]4=[CH]6C7)c1ccc(cc1)C)(C#[O])C#[O])(C#[O])(C#[O])C#[O].O(CC)CC
• Title of publication: Cyclooctatetraene (COT)-Coordinated Diiron Carbene Complexes and Their Remarkable Thermolysis Reactions†
• Authors of publication: Zhang, Lei; Zhang, Shu; Xu, Qiang; Sun, Jie; Chen, Jiabi
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 933
• a: 17.4782 ± 0.001 Å
• b: 13.3877 ± 0.0007 Å
• c: 25.9087 ± 0.0015 Å
• α: 90°
• β: 100.353 ± 0.001°
• γ: 90°
• Cell volume: 5963.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2163
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No