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Information card for entry 8103117
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| Coordinates | 8103117.cif |
|---|
| Chemical name | tris(dibenzoylmethanato) -[(R,R)-6,6-dimethyl-3-pyridin-2-yl-5,6,7,8- tetrahydro-5,7-methanoisoquinoline)]gadolinium(III) |
|---|---|
| Formula | C62 H51 Gd N2 O6 |
| Calculated formula | C62 H51 Gd N2 O6 |
| SMILES | c1cccc2c3cc4c(c[n]3[Gd]356([n]12)([O]=C(c1ccccc1)C=C(c1ccccc1)O3)([O]=C(c1ccccc1)C=C(c1ccccc1)O5)OC(=CC(c1ccccc1)=[O]6)c1ccccc1)[C@H]1C([C@@H](C4)C1)(C)C |
| Title of publication | Crystal structure of tris(dibenzoylmethanato)-[(R,R)-6,6-dimethyl-3-pyridin-2-yl-5,6,7,8-tetrahydro-5,7-methanoisoquinoline)]gadolinium(III), Gd(C15H11O2)3(C17H18N2) |
| Authors of publication | Xi-Li Li; Xiaoxia Niu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 3 |
| Pages of publication | 347 |
| a | 9.504 ± 0.002 Å |
| b | 20.748 ± 0.005 Å |
| c | 12.704 ± 0.003 Å |
| α | 90° |
| β | 92.432 ± 0.004° |
| γ | 90° |
| Cell volume | 2502.8 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103117.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103117.cif |
| 29063 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103117 via cif-deposit CGI script. |
8103117.cif |
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