Information card for entry 4085406

Structure parameters

• Formula: C42 H50 Be N4
• Calculated formula: C42 H50 Be N4
• SMILES: [Be]1(N(C=CN(C1)c1c(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: 14.1845 ± 0.001 Å
• b: 11.8476 ± 0.0009 Å
• c: 21.6545 ± 0.0009 Å
• α: 90°
• β: 95.128 ± 0.004°
• γ: 90°
• Cell volume: 3624.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1548
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No