Information card for entry 1567581

Structure parameters

• Formula: C53 H79 Cl N2 O2
• Calculated formula: C53 H79 Cl N2 O2
• SMILES: [Cl-].OC(=C/1N(C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C)/C=C(/C1=[N+](C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1.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: 13.0058 ± 0.0006 Å
• b: 18.6532 ± 0.0008 Å
• c: 20.2559 ± 0.0008 Å
• α: 90°
• β: 107.607 ± 0.005°
• γ: 90°
• Cell volume: 4683.9 ± 0.4 ų
• Cell temperature: 150.3 ± 0.5 K
• Ambient diffraction temperature: 150.3 ± 0.5 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: 0.1626
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No