Information card for entry 7021318

Structure parameters

• Formula: C54 H67 Fe N4 P
• Calculated formula: C54 H67 Fe N4 P
• SMILES: [Fe]123[N](=P(c4c(N1c1c(cc(cc1C)C)C[NH]2CCCCCCCC)cccc4)(c1ccccc1)c1ccccc1N3c1c(cc(cc1C)C)C)C12CC3CC(C1)CC(C2)C3
• Title of publication: Iron-mediated C-H bond amination by organic azides on a tripodal bis(anilido)iminophosphorane platform.
• Authors of publication: Xiao, Jie; Deng, Liang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5607 - 5610
• a: 10.748 ± 0.003 Å
• b: 15.275 ± 0.004 Å
• c: 16.494 ± 0.004 Å
• α: 93.069 ± 0.005°
• β: 105.735 ± 0.004°
• γ: 106.566 ± 0.005°
• Cell volume: 2473 ± 1.1 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No