Information card for entry 4346335

Structure parameters

• Formula: C29 H27 Fe N28 O6
• Calculated formula: C29 H27 Fe N28 O6
• Title of publication: Independent Control of Optical and Explosive Properties: Pyrazole-Tetrazine Complexes of First Row Transition Metals.
• Authors of publication: Myers, Thomas W.; Chavez, David E.; Hanson, Susan K.; Scharff, R. Jason; Scott, Brian L.; Veauthier, Jacqueline M.; Wu, Ruilian
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 8077 - 8086
• a: 18.472 ± 0.004 Å
• b: 12.648 ± 0.002 Å
• c: 19.932 ± 0.004 Å
• α: 90°
• β: 105.338 ± 0.003°
• γ: 90°
• Cell volume: 4490.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1431
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2287
• Weighted residual factors for all reflections included in the refinement: 0.27
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No