Information card for entry 4129254

Structure parameters

• Common name: neima06
• Formula: C75 H109 Br Fe O P2
• Calculated formula: C75 H109 Br Fe O P2
• SMILES: [Fe]1(Br)([P](c2ccccc2[P]1(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c(cc(cc1C)C)C.CCOCC
• Title of publication: A combined Mössbauer, magnetic circular dichroism, and density functional theory approach for iron cross-coupling catalysis: electronic structure, in situ formation, and reactivity of iron-mesityl-bisphosphines.
• Authors of publication: Daifuku, Stephanie L.; Al-Afyouni, Malik H; Snyder, Benjamin E. R.; Kneebone, Jared L.; Neidig, Michael L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 9132 - 9143
• a: 17.219 ± 0.004 Å
• b: 23.733 ± 0.005 Å
• c: 19.346 ± 0.004 Å
• α: 90°
• β: 113.739 ± 0.004°
• γ: 90°
• Cell volume: 7237 ± 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: 0.1236
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No