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Information card for entry 4309440
Preview
| Coordinates | 4309440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H19 Cl Cu N5 O4 |
|---|---|
| Calculated formula | C13 H19 Cl Cu N5 O4 |
| SMILES | [Cu]1([n]2n(c(cc2C)C)Cn2[n]1c(cc2C)C)[N]#CC.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Mononuclear and Dinuclear Copper(I) Complexes of Bis(3,5-dimethylpyrazol-1-yl)methane: Synthesis, Structure, and Reactivity |
| Authors of publication | Chang-Chuan Chou; Chan-Cheng Su; Andrew Yeh |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 6122 - 6128 |
| a | 8.677 ± 0.0002 Å |
| b | 13.093 ± 0.0002 Å |
| c | 14.666 ± 0.0004 Å |
| α | 90° |
| β | 95.115 ± 0.001° |
| γ | 90° |
| Cell volume | 1659.54 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4309440.cif |
| 179132 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/94. |
4309440.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309440.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309440.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309440.cif |
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Users of the data should acknowledge the original authors of the
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