Information card for entry 1559752

Structure parameters

• Formula: C36 H30 N26 Zn2
• Calculated formula: C36 H30 N26 Zn2
• SMILES: c12N3[Zn](n4c(n2nnn1)nnn4)([n]1ccccc1)([n]1ccccc1)([N]#CN1c2nnnn2c2nnnn2[Zn]1([N]#C3)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1
• 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: 9.58 ± 0.005 Å
• b: 13.076 ± 0.008 Å
• c: 15.904 ± 0.009 Å
• α: 90°
• β: 97.636 ± 0.013°
• γ: 90°
• Cell volume: 1974.6 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 4
• 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: 0.1196
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No