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Information card for entry 1512655
Preview
| Coordinates | 1512655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H90 Er2 N12 O12 |
|---|---|
| Calculated formula | C84 H90 Er2 N12 O12 |
| SMILES | [Er]1234([O]=C(c5c(O1)n(nc5C)c1ccccc1)C(C)C)([O]=C(c1c(O2)n(nc1C)c1ccccc1)C(C)C)[O]([Er]125(Oc6n(nc(c6C(=[O]1)C(C)C)C)c1ccccc1)(Oc1n(nc(c1C(=[O]2)C(C)C)C)c1ccccc1)[O]3c1n(nc(c1C(=[O]5)C(C)C)C)c1ccccc1)c1n(nc(c1C(=[O]4)C(C)C)C)c1ccccc1 |
| Title of publication | Facile synthesis of rare-earth pyrazolonates by the reaction of rare-earth metals with 1-phenyl-3-methyl-4-isobutyryl-5-pyrazolone. Crystal structures of [Ln(PMIP)3]2 (Ln = Y, Gd, Tb, Er, Tm) |
| Authors of publication | Anastasia V. Safronova; Leonid N. Bochkarev; Irina P. Malysheva; Evgenii V. Baranov |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 392 |
| Pages of publication | 454 - 458 |
| a | 13.4993 ± 0.0011 Å |
| b | 12.6666 ± 0.0011 Å |
| c | 23.5158 ± 0.0019 Å |
| α | 90° |
| β | 92.607 ± 0.002° |
| γ | 90° |
| Cell volume | 4016.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1185 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (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 1. |
1512655.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512655.cif |
| 89911 | 2013-11-15 | cif/ Adding structures of 1512655 via cif-deposit CGI script. |
1512655.cif |
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