Information card for entry 4065052

Structure parameters

• Formula: C45 H40 B N
• Calculated formula: C45 H40 B N
• SMILES: n1c(c2ccc(c3cccc4cccc(c5ccc(B(c6c(cc(cc6C)C)C)c6c(cc(cc6C)C)C)cc5)c34)cc2)cccc1
• Title of publication: Nonconjugated Dimesitylboryl-Functionalized Phenylpyridines and Their Cyclometalated Platinum(II) Complexes
• Authors of publication: Hudson, Zachary M.; Wang, Suning
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4695
• a: 12.377 ± 0.003 Å
• b: 15.585 ± 0.004 Å
• c: 19.596 ± 0.005 Å
• α: 93.572 ± 0.003°
• β: 104.934 ± 0.003°
• γ: 110.558 ± 0.003°
• Cell volume: 3370.6 ± 1.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No