Information card for entry 7056871

Structure parameters

• Formula: C25 H26 I N2 O P Pt
• Calculated formula: C25 H26 I N2 O P Pt
• SMILES: c1cccc2c3c(cccn3=O)[Pt](C)(C)([n]12)(I)[P](C)(c1ccccc1)c1ccccc1
• Title of publication: An in-depth investigation on the C‒I bond activation by rollover cycloplatinated(ii) complexes bearing monodentate phosphane ligands: kinetic and kinetic isotope effect
• Authors of publication: Shahsavari, Hamid R.; Babadi Aghakhanpour, Reza; Fereidoonnezhad, Masood
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 2564
• a: 7.3568 ± 0.0004 Å
• b: 14.9891 ± 0.0009 Å
• c: 21.0736 ± 0.0011 Å
• α: 90°
• β: 96.417 ± 0.004°
• γ: 90°
• Cell volume: 2309.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No