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Information card for entry 4331631
Preview
| Coordinates | 4331631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tetrahydrofuran-(3,5-dimethylpyrazolato)sodium |
|---|---|
| Formula | C36 H60 N8 Na4 O4 |
| Calculated formula | C36 H60 N8 Na4 O4 |
| SMILES | [Na]123([O]4CCCC4)[n]4([Na]5([O]6CCCC6)([n]62[n]5c(cc6C)C)[n]25c(cc([n]65[Na]5([O]7CCCC7)[n]7([Na]26[O]2CCCC2)[n]35c(cc7C)C)C)C)[n]1c(cc4C)C |
| Title of publication | 3,5-Dimethyl and 3,5-Di-tert-butylpyrazolato Complexes with Alkali Metals: Monomeric, Dimeric, Cluster, and 1D Chain Structures |
| Authors of publication | Cortés-Llamas, Sara-Ángelica; Hernández-Lamoneda, Ramón; Velázquez-Carmona, Miguel-Ángel; Muñoz-Hernández, Miguel-Angel; Toscano, Rubén A. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 1 |
| Pages of publication | 286 - 294 |
| a | 23.161 ± 0.003 Å |
| b | 11.611 ± 0.002 Å |
| c | 17.233 ± 0.003 Å |
| α | 90° |
| β | 116.48 ± 0.02° |
| γ | 90° |
| Cell volume | 4148.2 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4331631.cif |
| 179419 | 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 4/33/16. |
4331631.cif |
| 97759 | 2014-01-29 | cif/ Adding structures of 4331631 via cif-deposit CGI script. |
4331631.cif |
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