Information card for entry 1570534

Structure parameters

• Formula: C18 H14 Br Mn N2 O3 S
• Calculated formula: C18 H14 Br Mn N2 O3 S
• Title of publication: Catalytic acceptorless dehydrogenative borylation of styrenes enabled by a molecularly defined manganese complex.
• Authors of publication: Das, Kuhali; Kundu, Abhishek; Sarkar, Koushik; Adhikari, Debashis; Maji, Biplab
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1098 - 1105
• a: 7.6734 ± 0.0002 Å
• b: 11.85 ± 0.0003 Å
• c: 13.3321 ± 0.0003 Å
• α: 104.364 ± 0.002°
• β: 97.514 ± 0.002°
• γ: 93.655 ± 0.002°
• Cell volume: 1158.45 ± 0.05 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No