Information card for entry 7055764

Structure parameters

• Common name: HbimcaIPr2HBr
• Chemical name: 3,6-Di-tert-butyl-1,8-bis(3-isopropylimidazolium)carbazole dibromide
• Formula: C35 H51 Br2 N5 O
• Calculated formula: C35 H51 Br2 N5 O
• SMILES: [Br-].CC(c1cc2c([nH]c3c(n4c[n+](C(C)C)cc4)cc(cc23)C(C)(C)C)c([n+]2cn(C(C)C)cc2)c1)(C)C.CC(C)O.[Br-]
• 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: 13.0886 ± 0.0003 Å
• b: 18.8973 ± 0.0005 Å
• c: 15.2742 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3777.91 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No