Information card for entry 7115916

Structure parameters

• Formula: C80 H66 F12 Fe N12 P2
• Calculated formula: C80 H66 F12 Fe N12 P2
• Title of publication: Probing the role of an FeIV tetrazene in catalytic aziridination
• Authors of publication: S. Alan Cramer; Raul Hernandez Sanchez; Desirae F. Brakhage; David M. Jenkins
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13967
• a: 15.186 ± 0.0003 Å
• b: 15.6438 ± 0.0004 Å
• c: 17.8126 ± 0.0004 Å
• α: 102.749 ± 0.002°
• β: 104.425 ± 0.001°
• γ: 98.327 ± 0.001°
• Cell volume: 3906.8 ± 0.16 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: 0.0852
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.699
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No