Information card for entry 1550714

Structure parameters

• Chemical name: 1_-150C
• Formula: C27 H19 Au Cl N
• Calculated formula: C27 H19 Au Cl N
• SMILES: [Au](C#[N]c1ccc(Cl)cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Anisotropic strain release in a thermosalient crystal: Correlation between the microscopic orientation of molecular rearrangements and the macroscopic mechanical motion
• Authors of publication: Seki, Tomohiro; Mashimo, Takaki; Ito, Hajime
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.4311 ± 0.0003 Å
• b: 11.5318 ± 0.0003 Å
• c: 16.9629 ± 0.0004 Å
• α: 90°
• β: 107.683 ± 0.003°
• γ: 90°
• Cell volume: 2130.42 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.0223
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No