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Information card for entry 1512615
Preview
| Coordinates | 1512615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H29 Cl2 N5 O9 Zn |
|---|---|
| Calculated formula | C14 H29 Cl2 N5 O9 Zn |
| SMILES | [Zn]1234[N]5(CCC[NH]1CC[NH]2CCC[NH]3CC5)CCC(=[NH]4)OC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Investigation of metal cyclam complexes as potential catalysts for the production of dimethyl carbonate |
| Authors of publication | Constantine A. Stewart; Diane A. Dickie; Richard A. Kemp |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 392 |
| Pages of publication | 268 - 276 |
| a | 10.0465 ± 0.0003 Å |
| b | 14.0838 ± 0.0004 Å |
| c | 16.2733 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2302.56 ± 0.12 Å3 |
| Cell temperature | 228 ± 2 K |
| Ambient diffraction temperature | 228 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1512615.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512615.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512615.cif |
| 89864 | 2013-11-14 | cif/ Adding structures of 1512615 via cif-deposit CGI script. |
1512615.cif |
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Users of the data should acknowledge the original authors of the
structural data.