Information card for entry 1572219

Structure parameters

• Formula: C58 H56 Cl6 N6 O6 S2
• Calculated formula: C58 H56 Cl6 N6 O6 S2
• Title of publication: Mechanical insulation of aza-Pechmann dyes within [2]rotaxanes.
• Authors of publication: Cutillas-Font, Guillermo; Pastor, Aurelia; Alajarin, Mateo; Martinez-Cuezva, Alberto; Marin-Luna, Marta; Batanero, Belen; Berna, Jose
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 13823 - 13831
• a: 10.1581 ± 0.0008 Å
• b: 15.8205 ± 0.0013 Å
• c: 18.1159 ± 0.0015 Å
• α: 90°
• β: 90.355 ± 0.003°
• γ: 90°
• Cell volume: 2911.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No