Information card for entry 4135400

Structure parameters

• Formula: C29 H18 F6 N7 P Pt
• Calculated formula: C29 H18 F6 N7 P Pt
• Title of publication: Compensation of Hybridization Defects in Phosphorescent Complexes with Pnictogen-Based Ligands-A Structural, Photophysical, and Theoretical Case-Study with Predictive Character.
• Authors of publication: Gangadharappa, Sathish Chatnahalli; Maisuls, Iván; Schwab, Dominik A.; Kösters, Jutta; Doltsinis, Nikos L.; Strassert, Cristian A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 51
• Pages of publication: 21353 - 21367
• a: 17.3133 ± 0.0003 Å
• b: 7.8025 ± 0.0001 Å
• c: 21.8762 ± 0.0004 Å
• α: 90°
• β: 112.753 ± 0.001°
• γ: 90°
• Cell volume: 2725.22 ± 0.08 ų
• Cell temperature: 456 ± 2 K
• Ambient diffraction temperature: 456 ± 2 K
• Number of distinct elements: 6
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No