Information card for entry 4073007

Structure parameters

• Formula: C34 H35 Fe2 O5 S
• Calculated formula: C34 H35 Fe2 O5 S
• SMILES: [Fe]1234([Fe]56789([S]1c1ccc(cc1)C)(C#[O])[C@@]2([C@H]1[CH]4=[CH]3[c]29[c]5([cH]6[cH]7[cH]82)C1)c1ccccc1)(C#[O])C#[O].O1CCCC1.O1CCCC1.[Fe]1234([Fe]56789([S]1c1ccc(cc1)C)(C#[O])[C@]2([C@@H]1[CH]4=[CH]3[c]29[c]5([cH]6[cH]7[cH]82)C1)c1ccccc1)(C#[O])C#[O].O1CCCC1.O1CCCC1
• 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: 10.054 ± 0.007 Å
• b: 10.371 ± 0.007 Å
• c: 16.115 ± 0.011 Å
• α: 76.906 ± 0.013°
• β: 77.329 ± 0.011°
• γ: 74.356 ± 0.012°
• Cell volume: 1553.4 ± 1.8 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: 0.1069
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No