Information card for entry 1573094

Structure parameters

• Formula: C29 H24 N2 Se
• Calculated formula: C29 H24 N2 Se
• SMILES: [Se]=C1N(C=CN1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
• Title of publication: IBzH (IBenzhydryl): sterically-flexible N-aliphatic N-heterocyclic carbenes (NHCs) for iron-catalyzed C(sp3)–C(sp2) cross-coupling of unactivated haloalkanes
• Authors of publication: Kardela, Marlena; Dziuk, Błażej; Szostak, Roman; Szostak, Michal; Bisz, Elwira
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 7002 - 7008
• a: 8.3091 ± 0.0001 Å
• b: 25.5056 ± 0.0002 Å
• c: 11.3577 ± 0.0001 Å
• α: 90°
• β: 107.935 ± 0.001°
• γ: 90°
• Cell volume: 2290.06 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No