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Information card for entry 2019118
Preview
| Coordinates | 2019118.cif |
|---|---|
| Structure factors | 2019118.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Tris(3-anilinocarbonyl-5-methylpyrazol-1-yl-κ<i>N</i>^2^)borato]thallium(I) |
|---|---|
| Formula | C33 H31 B N9 O3 Tl |
| Calculated formula | C33 H31 B N9 O3 Tl |
| SMILES | [Tl]12[n]3n([BH](n4[n]1c(cc4C)C(=O)Nc1ccccc1)n1[n]2c(cc1C)C(=O)Nc1ccccc1)c(cc3C(=O)Nc1ccccc1)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 | 30.2283 ± 0.0004 Å |
| b | 30.2283 ± 0.0004 Å |
| c | 14.3753 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 13135.4 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/91. |
2019118.cif 2019118.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019118.cif 2019118.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019118.cif 2019118.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019118.cif 2019118.hkl |
| 88599 | 2013-10-02 | cif/ Adding structures of 2019118, 2019119, 2019120, 2019121 via cif-deposit CGI script. |
2019118.cif |
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Users of the data should acknowledge the original authors of the
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