Information card for entry 4344781

Structure parameters

• Common name: neivf02
• Formula: C39 H32 Cl2 Fe O P2
• Calculated formula: C39 H32 Cl2 Fe O P2
• SMILES: [Fe]1(Cl)(Cl)[P](c2cccc3C(C)(C)c4cccc([P]1(c1ccccc1)c1ccccc1)c4Oc23)(c1ccccc1)c1ccccc1
• Title of publication: Electronic Structure and Bonding in Iron(II) and Iron(I) Complexes Bearing Bisphosphine Ligands of Relevance to Iron-Catalyzed C-C Cross-Coupling.
• Authors of publication: Kneebone, Jared L.; Fleischauer, Valerie E.; Daifuku, Stephanie L.; Shaps, Ari A.; Bailey, Joseph M.; Iannuzzi, Theresa E.; Neidig, Michael L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 272
• a: 16.882 ± 0.004 Å
• b: 10.534 ± 0.003 Å
• c: 37.753 ± 0.009 Å
• α: 90°
• β: 93.412 ± 0.004°
• γ: 90°
• Cell volume: 6702 ± 3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No