Information card for entry 4132306

Structure parameters

• Formula: C14 H16 Br Mn N4 O3
• Calculated formula: C14 H16 Br Mn N4 O3
• SMILES: C(#[O])[Mn]1(C#[O])(Br)(C#[O])[n]2c(C)cc(C)n2Cn2c(cc(C)[n]12)C
• 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: 10.1113 ± 0.0014 Å
• b: 14.6016 ± 0.0018 Å
• c: 11.3834 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1680.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No