Information card for entry 1559753

Structure parameters

• Formula: C46 H49 Fe2 N27 O2
• Calculated formula: C46 H49 Fe2 N27 O2
• Title of publication: Transition-metal-mediated reduction and reversible double-cyclization of cyanuric triazide to an asymmetric bitetrazolate involving cleavage of the six-membered aromatic ring.
• Authors of publication: Vaddypally, Shivaiah; Kiselev, Vitaly G.; Byrne, Alex N.; Goldsmith, C. Franklin; Zdilla, Michael J.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2268 - 2275
• a: 11.034 ± 0.004 Å
• b: 13.414 ± 0.006 Å
• c: 18.758 ± 0.008 Å
• α: 91.221 ± 0.006°
• β: 106.188 ± 0.006°
• γ: 99.178 ± 0.007°
• Cell volume: 2625.8 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 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: 0.147
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No