Information card for entry 7123040

Structure parameters

• Formula: C16 H13 Mn N2 O2 S2
• Calculated formula: C16 H13 Mn N2 O2 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: 13.7117 ± 0.0003 Å
• b: 13.0041 ± 0.0002 Å
• c: 8.82065 ± 0.00019 Å
• α: 90°
• β: 104.355 ± 0.002°
• γ: 90°
• Cell volume: 1523.69 ± 0.05 ų
• Cell temperature: 94 ± 2 K
• Ambient diffraction temperature: 94 ± 2 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: 0.0518
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.312
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No