Information card for entry 1559749

Structure parameters

• Formula: C50 H46 Mn2 N30
• Calculated formula: C50 H46 Mn2 N30
• SMILES: c12n3c(N4[Mn](n2nnn1)([n]1ccccc1)([n]1ccccc1)([N]#CN1c2nnnn2c2nnnn2[Mn]1([N]#C4)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1)nnn3.C(#N)C.c1ccccn1.C(#N)C.c1ccccn1
• 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: 11.495 ± 0.003 Å
• b: 11.697 ± 0.003 Å
• c: 11.753 ± 0.003 Å
• α: 72.463 ± 0.004°
• β: 82.359 ± 0.004°
• γ: 71.422 ± 0.003°
• Cell volume: 1427.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No