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Information card for entry 7012983
Preview
| Coordinates | 7012983.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H33 Br2 Cl N6 O4 Zn |
|---|---|
| Calculated formula | C23 H33 Br2 Cl N6 O4 Zn |
| SMILES | [Zn]123(Br)[n]4c5ccc6c4c4[n]1c(ccc4cc6)C[NH]2CCC[NH]3CCC[NH2+]CCCNC5.[Br-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Protonated macrocyclic Zn(ii) complexes as polyfunctional receptors for ATPElectronic supplementary information (ESI) available: Protonation constants of ligands L1?L4, formation constants of the ATP complexes with ligands L1?L4 and the crystal packing of [ZnHL4Br]Br(ClO4). See http://www.rsc.org/suppdata/dt/b3/b303264g/ |
| Authors of publication | Bazzicalupi, Carla; Bencini, Andrea; Berni, Emanuela; Bianchi, Antonio; Fornasari, Patrizia; Giorgi, Claudia; Marinelli, Cristian; Valtancoli, Barbara |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 12 |
| Pages of publication | 2564 |
| a | 7.351 ± 0.002 Å |
| b | 17.809 ± 0.006 Å |
| c | 21.469 ± 0.005 Å |
| α | 90° |
| β | 91.73 ± 0.03° |
| γ | 90° |
| Cell volume | 2809.3 ± 1.4 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 7 |
| 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 | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1664 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012983.cif |
| 179833 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/29. |
7012983.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012983.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012983.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012983.cif |
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