Information card for entry 1567580

Structure parameters

• Formula: C53 H76 N2 O
• Calculated formula: C53 H76 N2 O
• Title of publication: The curious case of a sterically crowded Stenhouse salt
• Authors of publication: Théry, Valentin; Molton, Florian; Sirach, Selim; Tillet, Neven; Pécaut, Jacques; Tomás-Mendivil, Eder; Martin, David
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 33
• Pages of publication: 9755 - 9760
• a: 14.2247 ± 0.0005 Å
• b: 18.7107 ± 0.0006 Å
• c: 19.0753 ± 0.001 Å
• α: 109.83 ± 0.004°
• β: 93.98 ± 0.003°
• γ: 103.16 ± 0.003°
• Cell volume: 4590.5 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No