Information card for entry 4075634

Structure parameters

• Formula: C26 H21 Fe2 N O4
• Calculated formula: C26 H21 Fe2 N O4
• SMILES: [Fe]12345([Fe]678(C1=O)(C#[O])(C#[O])[CH]1[CH]2=[CH]3[CH]4=[CH]5[CH]6=[CH]7[CH]8=1)(=C(Nc1ccc(cc1)C)c1ccccc1)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: 8.2205 ± 0.0008 Å
• b: 11.1668 ± 0.001 Å
• c: 14.1767 ± 0.0013 Å
• α: 105.139 ± 0.002°
• β: 97.409 ± 0.002°
• γ: 110.053 ± 0.002°
• Cell volume: 1145.28 ± 0.19 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: 0.0503
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No