Information card for entry 7040467

Structure parameters

• Formula: C47 H36 B Cl2 F4 N O2 P2 Pt
• Calculated formula: C47 H36 B Cl2 F4 N O2 P2 Pt
• SMILES: C123c4c5cccc4C(c4c1c(ccc4)[P](c1ccccc1)(c1ccccc1)[Pt]3([N]#CC)[P]5(c1ccccc1)c1ccccc1)c1c2c(ccc1O)O.C(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Coordination versatility of p-hydroquinone-functionalized dibenzobarrelene-based PC(sp(3))P pincer ligands.
• Authors of publication: De-Botton, Sophie; Romm, Ronit; Bensoussan, Guillaume; Hitrik, Maria; Musa, Sanaa; Gelman, Dmitri
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 16040 - 16046
• a: 14.7112 ± 0.0012 Å
• b: 15.9204 ± 0.0013 Å
• c: 17.9871 ± 0.0014 Å
• α: 90°
• β: 92.147 ± 0.001°
• γ: 90°
• Cell volume: 4209.8 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 9
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No