Information card for entry 7106973

Structure parameters

• Formula: C22 H22 B N5 O3
• Calculated formula: C22 H22 B N5 O3
• SMILES: CN(C)c1cc[n](cc1)[B](Oc1ncccc1)(Oc1ncccc1)Oc1ncccc1
• Title of publication: 'Twisted' scorpionates: synthesis of a tris(2-pyridonyl)borate (Thp) ligand; lessons in the requirements for successful B(L2D)3 type ligands
• Authors of publication: Philip J. Bailey; Nicola L. Bell; Lim Li Gim; Tai Yucheng; Nicholas Funnell; Fraser White; Simon Parsons
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11659
• a: 11.5746 ± 0.0002 Å
• b: 10.6207 ± 0.0002 Å
• c: 16.5475 ± 0.0003 Å
• α: 90°
• β: 93.599 ± 0.001°
• γ: 90°
• Cell volume: 2030.18 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No