Information card for entry 4130312

Structure parameters

• Formula: C27 H38 Cl2 Fe N24 O9
• Calculated formula: C27 H38 Cl2 Fe N24 O9
• SMILES: [Fe]123([n]4nc(N)nnc4n4[n]1c(C)cc4C)([n]1nc(N)nnc1n1[n]2c(C)cc1C)[n]1nc(N)nnc1n1[n]3c(C)cc1C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.N#CC.N#CC.N#CC
• 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: 19.1 ± 0.05 Å
• b: 13.96 ± 0.04 Å
• c: 16.03 ± 0.06 Å
• α: 90°
• β: 109.165 ± 0.006°
• γ: 90°
• Cell volume: 4037 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No