Information card for entry 4101448

Structure parameters

• Formula: C39 H65 B Fe N3 P2
• Calculated formula: C39 H67 B Fe N3 P2
• SMILES: [B]12([n]3[n]([Fe](=NC45CC6CC(C5)CC(C4)C6)([P](C2)(C(C)(C)C)C(C)(C)C)[P](C1)(C(C)(C)C)C(C)(C)C)c(C)cc3C)c1ccccc1
• 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: 10.886 ± 0.004 Å
• b: 17.39 ± 0.005 Å
• c: 21.104 ± 0.006 Å
• α: 83.777 ± 0.011°
• β: 75.874 ± 0.007°
• γ: 85.19 ± 0.008°
• Cell volume: 3845 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1739
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No