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Information card for entry 4026615
Preview
| Coordinates | 4026615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [AQ-PNA-Zn(H2O)6](ClO4)2.MeOH |
|---|---|
| Formula | C58 H70 Cl2 N4 O32 Zn |
| Calculated formula | C58 H70 Cl2 N4 O32 Zn |
| SMILES | c12cccc3c1C(=O)c1c(C\3=N\c3ccc(N(=O)=O)cc3)cccc1OCCOCCOCCOCCO2.[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].OC.[O-]Cl(=O)(=O)=O.c12cccc3c1C(=O)c1c(/C3=N/c3ccc(N(=O)=O)cc3)cccc1OCCOCCOCCOCCO2.OC.[O-]Cl(=O)(=O)=O |
| Title of publication | Site-Selective Imination of an Anthracenone Sensor: Selective Fluorescence Detection of Barium(II) |
| Authors of publication | Prem N. Basa; Arundhati Bhowmick; Mariah M. Schulz; Andrew G. Sykes |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 7866 - 7871 |
| a | 9.3014 ± 0.0008 Å |
| b | 13.5621 ± 0.0012 Å |
| c | 14.1567 ± 0.0012 Å |
| α | 95.96 ± 0.001° |
| β | 105.159 ± 0.001° |
| γ | 107.333 ± 0.001° |
| Cell volume | 1613.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178445 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/66. |
4026615.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026615.cif |
| 39732 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4026615 via cif-deposit CGI script. |
4026615.cif |
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