Information card for entry 4101449

Structure parameters

• Formula: C81 H121 B F24 Fe N3 O3 P2
• Calculated formula: C81 H99 B2 F24 Fe N3 O3 P2
• SMILES: [Fe]12([n]3[n]([B](C[P]2(C(C)(C)C)C(C)(C)C)(C[P]1(C(C)(C)C)C(C)(C)C)c1ccccc1)ccc3)[N]C12CC3CC(C2)CC(C1)C3.[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)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Characterization of the terminal iron(IV) imides [[PhBP(t)(Bu)2(pz')]Fe(IV)NAd]+.
• Authors of publication: Thomas, Christine M; Mankad, Neal P; Peters, Jonas C
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 15
• Pages of publication: 4956 - 4957
• a: 12.2246 ± 0.0019 Å
• b: 27.556 ± 0.004 Å
• c: 12.862 ± 0.002 Å
• α: 90°
• β: 102.822 ± 0.004°
• γ: 90°
• Cell volume: 4224.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2941
• Residual factor for significantly intense reflections: 0.1237
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.38
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No