Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7014051
Preview
| Coordinates | 7014051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C90 H66 Er2 N12 |
|---|---|
| Calculated formula | C90 H66 Er2 N12 |
| SMILES | [Er]1234([N]5([Er]6789%10(n%11[n]7c(c7ccccc7)cc%11c7ccccc7)n7[n]8c(c8ccccc8)cc7c7ccccc7)N19=C(c1ccccc1)C=C5c1ccccc1)([N]1%10N62=C(c2ccccc2)C=C1c1ccccc1)(n1[n]3c(c2ccccc2)cc1c1ccccc1)[n]1n4c(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 | 12.77 ± 0.002 Å |
| b | 19.056 ± 0.003 Å |
| c | 30.256 ± 0.005 Å |
| α | 90° |
| β | 98.217 ± 0.003° |
| γ | 90° |
| Cell volume | 7287 ± 2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.147 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections | 0.192 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections | 1.957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.318 |
| 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. |
7014051.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7014051.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7014051.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7014051.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7014051.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.