Information card for entry 7121096

Structure parameters

• Formula: C42 H39 N3
• Calculated formula: C42 H39 N3
• SMILES: [nH]1c2c(c3cc(cc(c13)/C=N/c1c3ccccc3ccc1)C(C)(C)C)cc(cc2/C=N/c1cccc2ccccc12)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: 28.8139 ± 0.0016 Å
• b: 8.5704 ± 0.0004 Å
• c: 13.5865 ± 0.0007 Å
• α: 90°
• β: 102.756 ± 0.005°
• γ: 90°
• Cell volume: 3272.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No