Information card for entry 7008617

Structure parameters

• Formula: C20 H12 Fe2 O6 S
• Calculated formula: C20 H12 Fe2 O6 S
• SMILES: [Fe]12([Fe]([S]1c1ccc(cc1)C)([C]2c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, structure and reactivity of novel pyridazine-coordinated diiron bridging carbene complexes.
• Authors of publication: Xiao, Nu; Xu, Qiang; Sun, Jie; Chen, Jiabi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 19
• Pages of publication: 3250 - 3258
• a: 7.9 ± 0.003 Å
• b: 8.359 ± 0.003 Å
• c: 15.538 ± 0.006 Å
• α: 86.338 ± 0.007°
• β: 83.797 ± 0.008°
• γ: 89.919 ± 0.007°
• Cell volume: 1018 ± 0.7 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: 0.2118
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No