Information card for entry 1520229

Structure parameters

• Formula: C58 H45 B F24 Fe N2 P2
• Calculated formula: C58 H45 B F24 Fe N2 P2
• SMILES: [Fe]123([P](C)(C)C)([P](C)(C)C)[n]4c(C=C3c3c(C2=Cc2[n]1cccc2)cccc3)cccc4.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Fe(iv) alkylidenes via protonation of Fe(ii) vinyl chelates and a comparative Mössbauer spectroscopic study
• Authors of publication: Lindley, Brian M.; Swidan, Ala'aeddeen; Lobkovsky, Emil B.; Wolczanski, Peter T.; Adelhardt, Mario; Sutter, Jörg; Meyer, Karsten
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4730
• a: 19.6517 ± 0.0007 Å
• b: 12.5655 ± 0.0004 Å
• c: 25.3645 ± 0.0007 Å
• α: 90°
• β: 109.745 ± 0.001°
• γ: 90°
• Cell volume: 5895.1 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• 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: 0.0958
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No