Information card for entry 7021317

Structure parameters

• Formula: C50 H58 Fe N3 O P
• Calculated formula: C50 H58 Fe N3 O P
• SMILES: [Fe]12(N(c3ccccc3P(=[N]2C23CC4CC(C2)CC(C3)C4)(c2ccccc2N1c1c(cc(cc1C)C)C)c1ccccc1)c1c(cc(cc1C)C)C)[O]1CCCC1
• 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: 9.7956 ± 0.0016 Å
• b: 17.045 ± 0.003 Å
• c: 24.724 ± 0.004 Å
• α: 90°
• β: 96.057 ± 0.003°
• γ: 90°
• Cell volume: 4105 ± 1.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No