Information card for entry 7121188

Structure parameters

• Formula: C12 H16 Br F6 N2 P
• Calculated formula: C12 H16 Br F6 N2 P
• SMILES: c12c(cc(cc1)Br)C(=N[N+]2(CC)CC)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, structure and N-N bonding character of 1,1-disubstituted indazolium hexafluorophosphate.
• Authors of publication: Ning, Yingtang; Kawahata, Masatoshi; Yamaguchi, Kentaro; Otani, Yuko; Ohwada, Tomohiko
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 1881 - 1884
• a: 8.431 ± 0.0007 Å
• b: 10.6455 ± 0.0009 Å
• c: 17.7568 ± 0.0014 Å
• α: 90°
• β: 91.537 ± 0.002°
• γ: 90°
• Cell volume: 1593.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No