Information card for entry 7031795

Structure parameters

• Formula: C41 H39 B N2
• Calculated formula: C41 H39 B N2
• SMILES: B(c1ccc(cc1)c1ncc(N(c2ccccc2)c2ccccc2)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Impact of constitutional isomerism on phosphorescence and anion-sensing properties of donor-acceptor organoboron Pt(ii) complexes.
• Authors of publication: Belzile, Mei-Ni; Wang, Xiang; Hudson, Zachary M.; Wang, Suning
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 36
• Pages of publication: 13696 - 13703
• a: 17.518 ± 0.0007 Å
• b: 9.257 ± 0.0003 Å
• c: 21.2687 ± 0.0007 Å
• α: 90°
• β: 109.371 ± 0.002°
• γ: 90°
• Cell volume: 3253.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.1831
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No