Information card for entry 4101447

Structure parameters

• Formula: C42.75 H36.75 B0.75 Fe0.75 N2.25 P1.5
• Calculated formula: C37 H63 B Fe N3 P2
• SMILES: [B]12([n]3[n]([Fe](=NC45CC6CC(C4)CC(C5)C6)([P](C1)(C(C)(C)C)C(C)(C)C)[P](C2)(C(C)(C)C)C(C)(C)C)ccc3)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: 10.8828 ± 0.0009 Å
• b: 20.2565 ± 0.0017 Å
• c: 33.573 ± 0.003 Å
• α: 90°
• β: 94.412 ± 0.002°
• γ: 90°
• Cell volume: 7379.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1539
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No