Information card for entry 7031796

Structure parameters

• Formula: C46 H45 B N2 O2 Pt
• Calculated formula: C46 H45 B N2 O2 Pt
• SMILES: [Pt]12(c3cc(B(c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)ccc3c3ccc(c[n]23)N(c2ccccc2)c2ccccc2)OC(=CC(=[O]1)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: 8.463 ± 0.005 Å
• b: 14.994 ± 0.009 Å
• c: 16.501 ± 0.01 Å
• α: 111.379 ± 0.006°
• β: 90.725 ± 0.007°
• γ: 94.3 ± 0.006°
• Cell volume: 1943 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1952
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No