Information card for entry 4073008

Structure parameters

• Formula: C19 H14 Fe O3
• Calculated formula: C19 H14 Fe O3
• SMILES: [Fe]12345(C(=O)[C@H]([C@H]6C=C[c]75[c]1([cH]2[cH]3[cH]47)C6)c1ccccc1)(C#[O])C#[O].[Fe]12345(C(=O)[C@@H]([C@@H]6C=C[c]75[c]1([cH]2[cH]3[cH]47)C6)c1ccccc1)(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: 7.163 ± 0.003 Å
• b: 11.724 ± 0.006 Å
• c: 36.548 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3069 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1369
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No