Information card for entry 7040466

Structure parameters

• Formula: C64 H51 Cl N4 O2 P2 Pt
• Calculated formula: C64 H51 Cl N4 O2 P2 Pt
• SMILES: C123c4c5cccc4C(c4cccc(c14)[P](c1ccccc1)(c1ccccc1)[Pt]3([n]1ccccc1)[P]5(c1ccccc1)c1ccccc1)c1c2c(ccc1O)O.c1ccccn1.c1ccccn1.c1ccccn1.[Cl-]
• 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: 12.892 ± 0.006 Å
• b: 15.613 ± 0.008 Å
• c: 26.9 ± 0.01 Å
• α: 90°
• β: 101.48 ± 0.01°
• γ: 90°
• Cell volume: 5306 ± 4 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 7
• 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: 0.2712
• Residual factor for significantly intense reflections: 0.1224
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No