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Information card for entry 7014049
Preview
| Coordinates | 7014049.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C135 H99 La3 N18 |
|---|---|
| Calculated formula | C135 H99 La3 N18 |
| SMILES | [La]12345(n6[n]1c(c1ccccc1)cc6c1ccccc1)([n]1n2c(c2ccccc2)cc1c1ccccc1)[N]12[La]6789%10(N31=C(C=C2c1ccccc1)c1ccccc1)([N]14N56=C(c2ccccc2)C=C1c1ccccc1)(n1[n]7c(c2ccccc2)cc1c1ccccc1)[N]12[La]345(N81=C(c1ccccc1)C=C2c1ccccc1)([N]19N%103=C(c2ccccc2)C=C1c1ccccc1)(n1[n]4c(c2ccccc2)cc1c1ccccc1)[n]1n5c(c2ccccc2)cc1c1ccccc1 |
| Title of publication | Reactions of lanthanoid metals with 3,5-diphenylpyrazole at elevated temperatures: synthesis and structures of both homoleptic, [Ln3(Ph2pz)9] (Ln = La, Nd), [Ln2(Ph2pz)6] (Ln = Er, Lu), and heteroleptic, [Ln(Ph2pz)3(Ph2pzH)2] (Ln = La, Nd, Gd, Tb, Er or Yb), pyrazolate complexes. |
| Authors of publication | Deacon, Glen B.; Forsyth, Craig M.; Gitlits, Alex; Skelton, Brian W.; White, Allan H. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2004 |
| Journal issue | 8 |
| Pages of publication | 1239 - 1247 |
| a | 19.263 ± 0.001 Å |
| b | 20.115 ± 0.001 Å |
| c | 28.656 ± 0.002 Å |
| α | 90° |
| β | 100.132 ± 0.001° |
| γ | 90° |
| Cell volume | 10930.3 ± 1.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for all reflections | 0.045 |
| Weighted residual factors for all reflections included in the refinement | 0.041 |
| Goodness-of-fit parameter for all reflections | 1.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7014049.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7014049.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7014049.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7014049.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7014049.cif |
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