Information card for entry 7121101

Structure parameters

• Formula: C46 H46 Li N3 O
• Calculated formula: C46 H46 Li N3 O
• SMILES: [O]1(CCCC1)[Li]12n3c4c(c5cc(cc(c35)/C=N/1c1cccc3ccccc13)C(C)(C)C)cc(cc4C=[N]2c1cccc2ccccc12)C(C)(C)C
• Title of publication: Dehydrogenation of dimethylamine-borane mediated by Group 1 pincer complexes.
• Authors of publication: Nolla-Saltiel, Roberto; Geer, Ana M.; Lewis, William; Blake, Alexander J.; Kays, Deborah L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 1825 - 1828
• a: 12.023 ± 0.008 Å
• b: 12.802 ± 0.01 Å
• c: 13.927 ± 0.007 Å
• α: 66.18 ± 0.06°
• β: 76.98 ± 0.05°
• γ: 73.37 ± 0.06°
• Cell volume: 1864 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1929
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No