Information card for entry 7129602

Structure parameters

• Common name: indigo carmine
• Formula: C256 H320 N88 O93 Pd12 S8
• Calculated formula: C256 H320 N88 O93 Pd12 S8
• Title of publication: Coexistence of 1 : 1 and 2 : 1 inclusion complexes of indigo carmine
• Authors of publication: Yanshyna, Oksana; Avram, Liat; Shimon, Linda J. W.; Klajn, Rafal
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.5972 ± 0.0002 Å
• b: 20.7368 ± 0.0003 Å
• c: 30.3057 ± 0.0003 Å
• α: 78.306 ± 0.001°
• β: 82.382 ± 0.001°
• γ: 82 ± 0.001°
• Cell volume: 11267.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No