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Information card for entry 4025046
Preview
| Coordinates | 4025046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H93 N9 O34 P4 |
|---|---|
| Calculated formula | C51 H75 N9 O34 P4 |
| SMILES | [NH2+]1Cc2nc(ccc2)C[NH2+]Cc2c(c3C[NH2+]Cc4nc(ccc4)C[NH2+]Cc4c(c(C1)c(c(c4CC)C[NH2+]Cc1nc(ccc1)C[NH2+]Cc(c3CC)c2CC)CC)CC)CC.P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].P(=O)(O)([O-])[O-].P(=O)(O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Polyaza Cryptand Receptor Selective for Dihydrogen Phosphate |
| Authors of publication | Pedro Mateus; Rita Delgado; Paula Brandão; Vítor Félix |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 8638 - 8646 |
| a | 13.1972 ± 0.0004 Å |
| b | 15.0825 ± 0.0005 Å |
| c | 19.0406 ± 0.0005 Å |
| α | 84.423 ± 0.002° |
| β | 79.896 ± 0.002° |
| γ | 79.271 ± 0.002° |
| Cell volume | 3657.8 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1185 |
| Residual factor for significantly intense reflections | 0.0745 |
| Weighted residual factors for significantly intense reflections | 0.1895 |
| Weighted residual factors for all reflections included in the refinement | 0.2211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178429 (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 4/02/50. |
4025046.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4025046.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4025046.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025046.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4025046.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4025046.cif |
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