Information card for entry 4086813

Structure parameters

• Formula: C31 H38 B Mo N9 O3
• Calculated formula: C31 H38 B Mo N9 O3
• SMILES: [Mo]123([n]4ccc(N(C)C)cc4)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(Cc2c([CH]3=1)cccc2)C(C)(C)C(=O)OC
• Title of publication: 4-(Dimethylamino)pyridine (DMAP) as an Acid-Modulated Donor Ligand for PAH Dearomatization
• Authors of publication: Myers, Jeffery T.; Dakermanji, Steven J.; Chastanet, Timothy R.; Shivokevich, Philip J.; Strausberg, Laura J.; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 543
• a: 15.2403 ± 0.0006 Å
• b: 13.9028 ± 0.0006 Å
• c: 16.4382 ± 0.0007 Å
• α: 90°
• β: 111.099 ± 0.0007°
• γ: 90°
• Cell volume: 3249.5 ± 0.2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No