Information card for entry 4118110

Structure parameters

• Formula: C27 H44 B2 Be N2
• Calculated formula: C27 H44 B2 Be N2
• SMILES: [Be]12([H][BH2][H]1)([H][BH2][H]2)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Carbene-Stabilized Beryllium Borohydride
• Authors of publication: Robert J. Gilliard; Mariham Y. Abraham; Yuzhong Wang; Pingrong Wei; Yaoming Xie; Brandon Quillian; Henry F. Schaefer; Paul v. R. Schleyer; Gregory H. Robinson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9953 - 9955
• a: 10.4255 ± 0.0007 Å
• b: 17.9488 ± 0.0011 Å
• c: 15.9335 ± 0.001 Å
• α: 90°
• β: 98.579 ± 0.001°
• γ: 90°
• Cell volume: 2948.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No