Information card for entry 4082231

Structure parameters

• Formula: C36 H38 B Mo N9 O7
• Calculated formula: C36 H38 B Mo N9 O7
• SMILES: [Mo]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)(C#[O])(C#[O])[CH]1=[CH]3[C@H](N(C(=O)OCc2ccccc2)CC41)C[C@@H](O)Cn1c(=O)c2c(nc1)cccc2.OC.[Mo]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)(C#[O])(C#[O])[CH]1=[CH]3[C@@H](N(C(=O)OCc2ccccc2)CC41)C[C@H](O)Cn1c(=O)c2c(nc1)cccc2.OC
• Title of publication: Regio- and Stereospecific Uncatalyzed Reactions of Electron-Rich Arenes and Olefins at Organomolybdenum Enantiomeric Scaffolds
• Authors of publication: Chen, Wenyong; Sana, Kasinath; Jiang, Yi; Meyer, Esmerelda V. S.; Lapp, Stacey; Galinski, Mary R.; Liebeskind, Lanny S.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7594
• a: 7.7695 ± 0.0012 Å
• b: 10.6902 ± 0.0016 Å
• c: 22.339 ± 0.003 Å
• α: 89.222 ± 0.002°
• β: 81.538 ± 0.002°
• γ: 82.824 ± 0.002°
• Cell volume: 1820.8 ± 0.5 ų
• Cell temperature: 173.2 ± 0.2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No