Information card for entry 1567583

Structure parameters

• Formula: C54 H78 Cl2 F12 N2 O P2
• Calculated formula: C54 H78 Cl2 F12 N2 O P2
• SMILES: ClCCl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(/C=C(/C1=[N+](C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1)C1=[N+](C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 12.152 ± 0.0008 Å
• b: 31.9515 ± 0.0018 Å
• c: 14.2567 ± 0.0007 Å
• α: 90°
• β: 97.129 ± 0.005°
• γ: 90°
• Cell volume: 5492.7 ± 0.6 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 7
• 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: 0.2151
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No