Information card for entry 4121862

Structure parameters

• Formula: C54 H48 Br N5 P2 Pt
• Calculated formula: C54 H48 Br N5 P2 Pt
• SMILES: [Pt](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2c(ncnc2N)n1C.c1ccccc1.c1ccccc1
• Title of publication: A Versatile Methodology for the Regioselective C(8)-Metalation of Purine Bases.
• Authors of publication: Brackemeyer, Dirk; Hervé, Alexandre; Schulte To Brinke, Christian; Jahnke, Mareike C.; Hahn, F. Ekkehardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 22
• Pages of publication: 7841
• a: 20.0652 ± 0.0008 Å
• b: 11.9643 ± 0.0005 Å
• c: 21.7399 ± 0.0009 Å
• α: 90°
• β: 113.106 ± 0.002°
• γ: 90°
• Cell volume: 4800.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No