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Information card for entry 4338974
Preview
| Coordinates | 4338974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis[Bis(hydrido(tris-(3,5-dimethylpyrazolyl)borato)samarium(III)]- (mu-anthraquinone) |
|---|---|
| Formula | C76 H100 B4 Cl4 N24 O2 Sm2 |
| Calculated formula | C76 H100 B4 Cl4 N24 O2 Sm2 |
| SMILES | [BH]12n3[n](c(C)cc3C)[Sm]34([n]5n1c(cc5C)C)([n]1n2c(cc1C)C)([n]1n([BH](n2[n]3c(cc2C)C)n2c(cc(C)[n]42)C)c(cc1C)C)Oc1c2c(c(c3c1cccc3)O[Sm]1345([n]6c(cc(n6[BH](n6[n]1c(cc6C)C)n1[n]3c(cc1C)C)C)C)[n]1n([BH](n3[n]4c(cc3C)C)n3c(cc(C)[n]53)C)c(cc1C)C)cccc2.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Trapping of anionic organic radicals by (TpMe2)2Ln (Ln = Sm, Eu). |
| Authors of publication | Domingos, Angela; Lopes, Irene; Waerenborgh, João C; Marques, Noémia; Lin, G. Y.; Zhang, X. W.; Takats, Josef; McDonald, Robert; Hillier, Anna C.; Sella, Andrea; Elsegood, Mark R. J.; Day, Victor W. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 22 |
| Pages of publication | 9415 - 9424 |
| a | 10.8129 ± 0.0016 Å |
| b | 14.0111 ± 0.0019 Å |
| c | 14.493 ± 0.002 Å |
| α | 102.135 ± 0.004° |
| β | 93.804 ± 0.004° |
| γ | 91.768 ± 0.004° |
| Cell volume | 2139.6 ± 0.5 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1488 |
| Residual factor for significantly intense reflections | 0.0905 |
| Weighted residual factors for significantly intense reflections | 0.1918 |
| Weighted residual factors for all reflections included in the refinement | 0.2225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179492 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/89. |
4338974.cif |
| 117036 | 2014-06-14 | cif/ Adding structures of 4338970, 4338971, 4338972, 4338973, 4338974, 4338975 via cif-deposit CGI script. |
4338974.cif |
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Users of the data should acknowledge the original authors of the
structural data.