Information card for entry 7123037

Structure parameters

• Formula: C16 H14 Br Mn N2 O2 S2
• Calculated formula: C16 H14 Br 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: 17.4339 ± 0.0006 Å
• b: 11.9674 ± 0.0003 Å
• c: 18.4715 ± 0.0007 Å
• α: 90°
• β: 117.847 ± 0.005°
• γ: 90°
• Cell volume: 3407.6 ± 0.2 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No