Information card for entry 4085408

Structure parameters

• Formula: C41 H48 Be N4
• Calculated formula: C41 H48 Be N4
• SMILES: [Be]1(N(C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)=c1N(C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: Activation of N-Heterocyclic Carbenes by {BeH2} and {Be(H)(Me)} Fragments
• Authors of publication: Arrowsmith, Merle; Hill, Michael S.; Kociok-Köhn, Gabriele
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 653
• a: 54.55 ± 0.002 Å
• b: 8.2387 ± 0.0007 Å
• c: 15.8756 ± 0.0012 Å
• α: 90°
• β: 102.121 ± 0.004°
• γ: 90°
• Cell volume: 6975.8 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1766
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No