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Information card for entry 4086813
Preview
Coordinates | 4086813.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H38 B Mo N9 O3 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4086813.html
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