Information card for entry 1550717

Structure parameters

• Chemical name: 1_25C
• 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: 12.3955 ± 0.0004 Å
• b: 11.09 ± 0.0003 Å
• c: 17.1445 ± 0.0005 Å
• α: 90°
• β: 108.694 ± 0.003°
• γ: 90°
• Cell volume: 2232.45 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0386
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No