Information card for entry 4346336

Structure parameters

• Formula: C36 H33 Fe N31.5 O18
• Calculated formula: C36 H33 Fe N31.5 O18.001
• 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: 11.0998 ± 0.0007 Å
• b: 22.8847 ± 0.0016 Å
• c: 23.1696 ± 0.0016 Å
• α: 90°
• β: 101.769 ± 0.002°
• γ: 90°
• Cell volume: 5761.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2578
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No