Information card for entry 4132310

Structure parameters

• Formula: C45 H52 Br0.5 Mn2 N6 O11
• Calculated formula: C39 H33 Br0.5 Mn2 N6 O8
• Title of publication: Protecting-Group-Free Site-Selective Reactions in a Metal-Organic Framework Reaction Vessel.
• Authors of publication: Huxley, Michael T.; Burgun, Alexandre; Ghodrati, Hanieh; Coghlan, Campbell J.; Lemieux, Anthony; Champness, Neil R.; Huang, David M.; Doonan, Christian J.; Sumby, Christopher J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6416 - 6425
• a: 12.3848 ± 0.0017 Å
• b: 33.886 ± 0.005 Å
• c: 12.8929 ± 0.0012 Å
• α: 90°
• β: 99.101 ± 0.01°
• γ: 90°
• Cell volume: 5342.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1541
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No