Information card for entry 4127813

Structure parameters

• Formula: C17 H10 F6 N2 O2 Pd
• Calculated formula: C17 H10 F6 N2 O2 Pd
• SMILES: [Pd]12(c3c(N=[N]1c1ccccc1)cccc3)OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F
• Title of publication: Direct Quantification of Rapid and Efficient Single-Stroke Actuation by a Martensitic Transition in a Thermosalient Crystal.
• Authors of publication: Khalil, Abdullah; Karothu, Durga Prasad; Naumov, Panče
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3371 - 3375
• a: 8.437 ± 0.003 Å
• b: 13.211 ± 0.005 Å
• c: 15.74 ± 0.006 Å
• α: 86.979 ± 0.005°
• β: 86.428 ± 0.005°
• γ: 84.577 ± 0.005°
• Cell volume: 1741.2 ± 1.1 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 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: 0.0391
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No