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Information card for entry 4309038
Preview
| Coordinates | 4309038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H12 N4 O5 |
|---|---|
| Calculated formula | C10 H12 N4 O5 |
| SMILES | [O-]C(=O)C(C(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)C(=O)[O-].O |
| 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 | 7.2689 ± 0.0002 Å |
| b | 8.9484 ± 0.0002 Å |
| c | 9.7317 ± 0.0004 Å |
| α | 114.659 ± 0.001° |
| β | 101.605 ± 0.001° |
| γ | 92.855 ± 0.001° |
| Cell volume | 557.12 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4309038.cif |
| 179128 | 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 4/30/90. |
4309038.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309038.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309038.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). |
4309038.cif |
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Users of the data should acknowledge the original authors of the
structural data.