Information card for entry 4132307

Structure parameters

• Formula: C27 H30 Mn N7 O7
• Calculated formula: C27 H30 Mn N7 O7
• SMILES: [Mn]1(n2nc(C(=O)OC)c(n2)C(=O)OC)([n]2n(Cn3[n]1c(cc3C)C)c(cc2C)C)(C#[O])(C#[O])C#[O].c1c(cccc1)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: 9.2015 ± 0.0007 Å
• b: 10.7157 ± 0.0008 Å
• c: 15.6589 ± 0.0012 Å
• α: 76.778 ± 0.007°
• β: 74.207 ± 0.007°
• γ: 84.676 ± 0.006°
• Cell volume: 1445.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No