Information card for entry 4331373

Structure parameters

• Formula: C29 H42 Be N2 O
• Calculated formula: C29 H42 Be N2 O
• SMILES: [Be]1(O)[N](=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Three-Coordinate Beryllium β-Diketiminates: Synthesis and Reduction Chemistry
• Authors of publication: Merle Arrowsmith; Michael S. Hill; Gabriele Kociok-Köhn; Dugald J. MacDougall; Mary F. Mahon; Ian Mallov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13408 - 13418
• a: 12.6193 ± 0.0002 Å
• b: 16.0927 ± 0.0004 Å
• c: 13.7326 ± 0.0003 Å
• α: 90°
• β: 104.435 ± 0.0013°
• γ: 90°
• Cell volume: 2700.76 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No