Information card for entry 7123039

Structure parameters

• Formula: C28 H12 D24 K Mn N2 O5 S2
• Calculated formula: C28 H12 D24 K Mn N2 O5 S2
• Title of publication: Facile and reversible double dearomatization of pyridines in non-phosphine MnI complexes with N,S-donor pyridinophane ligand
• Authors of publication: Sarbajna, Abir; Patil, Pradnya H.; Dinh, Minh Hoan; Gladkovskaya, Olga; Fayzullin, Robert R.; Lapointe, Sébastien; Khaskin, Eugene; Khusnutdinova, Julia R.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.3544 ± 0.0002 Å
• b: 16.431 ± 0.0004 Å
• c: 19.2887 ± 0.0005 Å
• α: 90°
• β: 94.431 ± 0.002°
• γ: 90°
• Cell volume: 2955.85 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 8
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No