Information card for entry 4346341

Structure parameters

• Formula: C16 H23 Co N17 O7
• Calculated formula: C16 H23 Co N17 O7
• SMILES: [Co]12(ON(=O)=O)([OH2])([n]3nc(N)nnc3n3[n]1c(cc3C)C)[n]1nc(N)nnc1n1[n]2c(cc1C)C.O=N(=O)[O-].N#CC
• 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: 32.811 ± 0.0016 Å
• b: 8.3759 ± 0.0006 Å
• c: 19.2922 ± 0.0011 Å
• α: 90°
• β: 93.647 ± 0.002°
• γ: 90°
• Cell volume: 5291.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No