Information card for entry 7058278

Structure parameters

• Common name: no
• Chemical name: salt of trans-indigo with cryptand[2.2.2](K+) cations, o-dichlorobenzene solvate
• Formula: C253 H308 Cl11 K6 N26 O50
• Calculated formula: C253 H308 Cl11 K6 N26 O50
• Title of publication: Optical and magnetic properties of trans-indigo˙− radical anions. Magnetic coupling between trans-indigo˙− (S = 1/2) mediated by intermolecular hydrogen N‒H⋯OC bonds
• Authors of publication: Konarev, Dmitri V.; Zorina, Leokadiya V.; Batov, Mikhail S.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7350
• a: 15.2735 ± 0.0005 Å
• b: 17.5699 ± 0.0005 Å
• c: 25.954 ± 0.0006 Å
• α: 97.646 ± 0.002°
• β: 98.97 ± 0.002°
• γ: 106.968 ± 0.003°
• Cell volume: 6461.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2076
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No