Information card for entry 1514396

Structure parameters

• Formula: C84 H90 N2 Pt
• Calculated formula: C84 H90 N2 Pt
• SMILES: [Pt]1([N](=C2C(=[N]1c1cc(cc(c1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1cccc3cccc2c13)c1cc(cc(c1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Arene C‒H bond activation across Pt(ii)‒OH bonds: catalyzed vs. uncatalyzed pathways
• Authors of publication: Lohr, Tracy L.; Piers, Warren E.; Parvez, Masood
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 770
• a: 19.1854 ± 0.0003 Å
• b: 19.6691 ± 0.0004 Å
• c: 24.6274 ± 0.0004 Å
• α: 90°
• β: 108.482 ± 0.0009°
• γ: 90°
• Cell volume: 8814.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No