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Information card for entry 4309040
Preview
| Coordinates | 4309040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H18 Cu N8 O8 |
|---|---|
| Calculated formula | C20 H18 Cu N8 O8 |
| SMILES | c12[nH]cc[n]1[Cu]134([n]5c(C(C(C(=O)O4)C(=O)O)c4[n]1cc[nH]4)[nH]cc5)[n]1c(C2C(C(O3)=O)C(=O)O)[nH]cc1 |
| Title of publication | Structural, Magnetic, and Spectroscopic Comparative Studies on Four New Derivatives of DIMMAL (2-Di1H-2-imidazolylmethylmalonate): A Novel Generator of Multidimensional Networks |
| Authors of publication | Hugo Núñez; Lucía Soto; Juan Server-Carrió; Julia García-Lozano; Amparo Sancho; Rafael Acerete; Emilio Escrivà |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 4644 - 4655 |
| a | 7.2199 ± 0.0002 Å |
| b | 18.2281 ± 0.0005 Å |
| c | 10.4093 ± 0.0003 Å |
| α | 90° |
| β | 126.018 ± 0.0011° |
| γ | 90° |
| Cell volume | 1108.03 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0828 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4309040.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309040.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309040.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). |
4309040.cif |
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Users of the data should acknowledge the original authors of the
structural data.