Information card for entry 7055768

Structure parameters

• Common name: HbimcaPh2HBF4
• Chemical name: 3,6-Di-tert-butyl-1,8-bis(3-phenylimidazolium)carbazole bis(tetrafluoroborate)
• Formula: C38 H39 B2 F8 N5
• Calculated formula: C38 H39 B2 F8 N5
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1c[n+](cn1c1c2[nH]c3c(n4cc[n+](c4)c4ccccc4)cc(cc3c2cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Optimised synthesis of monoanionic bis(NHC)-pincer ligand precursors and their Li-complexes
• Authors of publication: Jürgens, Eva; Buys, Kai N.; Schmidt, Anna-Theresa; Furfari, Samantha K.; Cole, Marcus L.; Moser, Michael; Rominger, Frank; Kunz, Doris
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9160
• a: 15.331 ± 0.002 Å
• b: 10.6223 ± 0.0014 Å
• c: 25.494 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4151.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No