Information card for entry 7115917

Structure parameters

• Formula: C81 H67.65 F6 Fe N12.45 P
• Calculated formula: C81 H67.653 F6 Fe N12.449 P
• 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: 12.4027 ± 0.0015 Å
• b: 14.6327 ± 0.0016 Å
• c: 20.937 ± 0.002 Å
• α: 75.828 ± 0.002°
• β: 80.55 ± 0.002°
• γ: 66.358 ± 0.002°
• Cell volume: 3365.6 ± 0.6 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: 0.0742
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No