Information card for entry 4075638

Structure parameters

• Formula: C28 H25 Cl2 Fe2 N O4
• Calculated formula: C28 H25 Cl2 Fe2 N O4
• SMILES: [Fe]12345([Fe]6789([N]1([C]2(c1ccc(cc1)C)=[CH]5C1CC4[CH]37C6[CH]9=[CH]81)c1ccc(cc1)C)(C#[O])C#[O])(C#[O])C#[O].C(Cl)Cl
• 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: 10.4699 ± 0.001 Å
• b: 23.469 ± 0.002 Å
• c: 23.67 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5816.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1672
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No