Information card for entry 4087850

Structure parameters

• Formula: C44 H35 Cl4 Fe O P3
• Calculated formula: C44 H35 Cl4 Fe O P3
• SMILES: [Fe]12([P](c3ccccc3)(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)(Cl)(Cl)C#[O].C(Cl)Cl
• Title of publication: Photo- and Thermal Isomerization of (TP)Fe(CO)Cl2 [TP = Bis(2-diphenylphosphinophenyl)phenylphosphine]
• Authors of publication: Li, Ping; de Bruin, Bas; Reek, Joost N. H.; Dzik, Wojciech I.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5009
• a: 10.7927 ± 0.0008 Å
• b: 17.8559 ± 0.0013 Å
• c: 21.3432 ± 0.0015 Å
• α: 90°
• β: 103.716 ± 0.002°
• γ: 90°
• Cell volume: 3995.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No