Information card for entry 4346344

Structure parameters

• Formula: C30 H22 N20 Ni O20
• Calculated formula: C30 H22 N20 Ni O20
• 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: 22.648 ± 0.003 Å
• b: 19.359 ± 0.002 Å
• c: 21.505 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9429 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2322
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No