Information card for entry 4101445

Structure parameters

• Formula: C54 H96 B2 Cl2 Fe2 N4 P2
• Calculated formula: C54 H96 B2 Cl2 Fe2 N4 P4
• SMILES: [B]12(n3ccc[n]3[Fe]3([Cl][Fe]45([Cl]3)[n]3cccn3[B](C[P]4(C(C)(C)C)C(C)(C)C)(C[P]5(C(C)(C)C)C(C)(C)C)c3ccccc3)([P](C1)(C(C)(C)C)C(C)(C)C)[P](C(C)(C)C)(C(C)(C)C)C2)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: 10.343 ± 0.0004 Å
• b: 10.5536 ± 0.0004 Å
• c: 14.0707 ± 0.0005 Å
• α: 87.428 ± 0.002°
• β: 83.364 ± 0.002°
• γ: 73.736 ± 0.001°
• Cell volume: 1464.43 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No