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Information card for entry 2019119
Preview
Coordinates | 2019119.cif |
---|---|
Structure factors | 2019119.hkl |
Original IUCr paper | HTML |
Chemical name | [Tris(3-<i>tert</i>-butylaminocarbonyl-5-methylpyrazol-1-yl-κ<i>N</i>^2^)borato]thallium(I) |
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Formula | C27 H43 B N9 O3 Tl |
Calculated formula | C27 H43 B N9 O3 Tl |
SMILES | [Tl]12[n]3n([BH](n4[n]1c(cc4C)C(=O)NC(C)(C)C)n1[n]2c(cc1C)C(=O)NC(C)(C)C)c(cc3C(=O)NC(C)(C)C)C |
Title of publication | Improved syntheses, and structural and electronic characterization of carboxamide-substituted Tp^CONHPh,Me^ and Tp^CONH<i>t^-Bu,Me</i> ligands |
Authors of publication | Sirianni, Eric R.; Yap, Glenn P. A.; Akturk, Eser S.; Theopold, Klaus H. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 9 |
Pages of publication | 947 - 953 |
a | 11.6038 ± 0.0005 Å |
b | 12.7036 ± 0.0006 Å |
c | 23.0839 ± 0.001 Å |
α | 90° |
β | 95.201 ± 0.0008° |
γ | 90° |
Cell volume | 3388.8 ± 0.3 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0823 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.0576 |
Weighted residual factors for all reflections included in the refinement | 0.0676 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2019119.html
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Users of the data should acknowledge the original authors of the
structural data.