Information card for entry 7239785

Structure parameters

• Formula: C11 H9 Br Mn N3 O3
• Calculated formula: C11 H9 Br Mn N3 O3
• Title of publication: Hydrogen production from formic acid catalyzed by a phosphine free manganese complex: investigation and mechanistic insights
• Authors of publication: Léval, Alexander; Agapova, Anastasiya; Steinlechner, Christoph; Alberico, Elisabetta; Junge, Henrik; Beller, Matthias
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 913 - 920
• a: 7.9845 ± 0.0013 Å
• b: 12.118 ± 0.002 Å
• c: 14.112 ± 0.002 Å
• α: 90°
• β: 100.181 ± 0.003°
• γ: 90°
• Cell volume: 1343.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0239
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No