Information card for entry 4346338

Structure parameters

• Formula: C22 H22 Cu N21 O14
• Calculated formula: C22 H22 Cu N21 O14
• SMILES: [Cu]12([n]3nc(nnc3n3[n]1c(cc3C)C)N1CC(N(=O)=O)(C1)N(=O)=O)([n]1nc(nnc1n1[n]2c(cc1C)C)N1CC(N(=O)=O)(C1)N(=O)=O)ON(=O)=O.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: 10.137 ± 0.016 Å
• b: 13.38 ± 0.02 Å
• c: 13.9 ± 0.02 Å
• α: 73.98 ± 0.03°
• β: 73.17 ± 0.02°
• γ: 86.89 ± 0.03°
• Cell volume: 1734 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No