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Information card for entry 4518201
Preview
Coordinates | 4518201.cif |
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Original paper (by DOI) | HTML |
Common name | Ti(NtBu)carb2py2 |
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Formula | C82.52 H77.04 N10 Ti2 |
Calculated formula | C82.522 H77.044 N10 Ti2 |
Title of publication | Iterative Supervised Principal Component Analysis Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis |
Authors of publication | See, Xin Yi; Wen, Xuelan; Wheeler, T. Alexander; Klein, Channing K.; Goodpaster, Jason D.; Reiner, Benjamin R.; Tonks, Ian A. |
Journal of publication | ACS Catalysis |
Year of publication | 2020 |
Journal volume | 10 |
Journal issue | 22 |
Pages of publication | 13504 - 13517 |
a | 9.4737 ± 0.0004 Å |
b | 36.2928 ± 0.0016 Å |
c | 19.9562 ± 0.001 Å |
α | 90° |
β | 95.112 ± 0.002° |
γ | 90° |
Cell volume | 6834.2 ± 0.5 Å3 |
Cell temperature | 125 ± 2 K |
Ambient diffraction temperature | 125 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0698 |
Residual factor for significantly intense reflections | 0.0503 |
Weighted residual factors for significantly intense reflections | 0.1068 |
Weighted residual factors for all reflections included in the refinement | 0.1152 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4518201.html
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