Information card for entry 7704427

Structure parameters

• Formula: C29 H21 N5 O Pt S
• Calculated formula: C29 H21 N5 O Pt S
• SMILES: [Pt]123[n]4c(C(=C([N]2=NC(=[S]1)Nc1ccccc1)C)C(=O)c1ccccc1)ccc1c4c2[n]3cccc2cc1
• Title of publication: Intramolecular C(sp²)-C (sp²) bond formation between phenanthroline and β-diketone thiosemicarbazones in Pt^II complexes: crystal structures and computational studies.
• Authors of publication: Gonçalves, Ana C R; Rettondin, Andressa R.; Oliveira, Carolina G.; Patrocinio, Antonio O. T.; Machado, Antonio E. H.; Deflon, Victor M.; Abram, Ulrich; Maia, Pedro I. S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 28
• Pages of publication: 9564 - 9567
• a: 12.738 ± 0.0004 Å
• b: 14.3284 ± 0.0005 Å
• c: 14.5859 ± 0.0005 Å
• α: 69.471 ± 0.002°
• β: 85.039 ± 0.002°
• γ: 77.604 ± 0.002°
• Cell volume: 2434.78 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0614
• 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