Information card for entry 7055767

Structure parameters

• Common name: H(bimcaBn)2HBr
• Chemical name: 3,6-Di-tert-butyl-1,8-bis(3-benzylimidazolium)carbazole dibromide
• Formula: C41 H45 Br2 Cl2 N5
• Calculated formula: C41 H45 Br2 Cl2 N5
• 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: 14.5894 ± 0.0007 Å
• b: 25.35 ± 0.0011 Å
• c: 10.6923 ± 0.0005 Å
• α: 90°
• β: 94.759 ± 0.001°
• γ: 90°
• Cell volume: 3940.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No