Information card for entry 4084583

Structure parameters

• Formula: C66 H86 B0 Br F0 Fe N2 P2
• Calculated formula: C66 H86 Br Fe N2 P2
• SMILES: [Fe]12([P](=C(c3cccc(C(=[P]1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1ccccc1)[n]23)c1ccccc1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C#[N]C(C)(C)C)Br.c1ccccc1
• Title of publication: Disproportionation of Bis(phosphaethenyl)pyridine Iron(I) Bromide Induced bytBuNC
• Authors of publication: Lin, Ya-Fan; Ichihara, Nobuko; Nakajima, Yumiko; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6700
• a: 18.058 ± 0.002 Å
• b: 23.918 ± 0.003 Å
• c: 27.749 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11985 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No