Information card for entry 1560372

Structure parameters

• Formula: C9 H16 B2 F8 N6
• Calculated formula: C9 H16 B2 F8 N6
• SMILES: [B](F)(F)(F)[F-].c1c(n(n[n+]1C)C)Cc1n(n[n+](c1)C)C.[B](F)(F)(F)[F-]
• Title of publication: The transformations of a methylene-bridged bis-triazolium salt: a mesoionic carbene based metallocage and analogues of TCNE and NacNac
• Authors of publication: Stubbe, Jessica; Suhr, Simon; Beerhues, Julia; Nößler, Maite; Sarkar, Biprajit
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 3170 - 3178
• a: 7.1669 ± 0.0008 Å
• b: 9.7427 ± 0.0014 Å
• c: 11.6885 ± 0.0015 Å
• α: 90.304 ± 0.004°
• β: 91.835 ± 0.006°
• γ: 105.407 ± 0.004°
• Cell volume: 786.33 ± 0.18 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: 0.0418
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No