Information card for entry 4130313

Structure parameters

• Formula: C39 H62 Cl2 Fe N32 O13
• Calculated formula: C39 H62 Cl2 Fe N32 O13
• SMILES: [Fe]123([n]4nc5nnc(N)n5nc4n4[n]1c(C)cc4C)([n]1nc4nnc(N)n4nc1n1[n]2c(C)cc1C)[n]1nc2nnc(N)n2nc1n1[n]3c(cc1C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes.
• Authors of publication: Myers, Thomas W.; Bjorgaard, Josiah A.; Brown, Kathryn E.; Chavez, David E.; Hanson, Susan K.; Scharff, R. Jason; Tretiak, Sergei; Veauthier, Jacqueline M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4685 - 4692
• a: 12.941 ± 0.01 Å
• b: 15.79 ± 0.012 Å
• c: 16.28 ± 0.013 Å
• α: 115.955 ± 0.007°
• β: 100.085 ± 0.007°
• γ: 94.838 ± 0.007°
• Cell volume: 2896 ± 4 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: 0.2025
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No