Information card for entry 4345085

Structure parameters

• Formula: C14 H14 Cl2 Fe N18 O12
• Calculated formula: C14 H14 Cl2 Fe N18 O12
• SMILES: c1(N)n[n]2c(nn1)n1cc(c[n]1[Fe]12([N]#CC)([n]2c(nnc(N)n2)n2cc(c[n]12)N(=O)=O)[N]#CC)N(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Laser Initiation of Fe(II) Complexes of 4-Nitro-pyrazolyl Substituted Tetrazine Ligands.
• Authors of publication: Myers, Thomas W.; Brown, Kathryn E.; Chavez, David E.; Scharff, R. Jason; Veauthier, Jacqueline M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 2297 - 2303
• a: 8.017 ± 0.003 Å
• b: 12.597 ± 0.004 Å
• c: 13.612 ± 0.004 Å
• α: 90°
• β: 100.28 ± 0.018°
• γ: 90°
• Cell volume: 1352.6 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.2051
• Residual factor for significantly intense reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.3491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No