Information card for entry 4075636

Structure parameters

• Formula: C25 H19 Fe2 N O4
• Calculated formula: C25 H19 Fe2 N O4
• SMILES: [Fe]1234([Fe]5678([N]1([C]6(c1ccccc1)=[CH]5C1C[CH]8=[CH]7C2[CH]3=[CH]41)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O]
• 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: 11.861 ± 0.013 Å
• b: 13.882 ± 0.015 Å
• c: 14.882 ± 0.015 Å
• α: 105.426 ± 0.019°
• β: 113.33 ± 0.02°
• γ: 93.96 ± 0.02°
• Cell volume: 2126 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.221
• Residual factor for significantly intense reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.3061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No