Information card for entry 1560371

Structure parameters

• Formula: C9 H15 B F4 N6
• Calculated formula: C9 H15 B F4 N6
• 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: 10.535 ± 0.0008 Å
• b: 6.4885 ± 0.0005 Å
• c: 18.7172 ± 0.0017 Å
• α: 90°
• β: 92.323 ± 0.002°
• γ: 90°
• Cell volume: 1278.39 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.574
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No