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Information card for entry 1504079
Preview
| Coordinates | 1504079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H54 N8 O18 P2 |
|---|---|
| Calculated formula | C26 H54 N8 O18 P2 |
| SMILES | P(=O)([O-])(O)O.P(=O)(O)(O)[O-].O=C1NCCC[NH2+]CCCNC(=O)c2nc(C(=O)NCCC[NH2+]CCCNC(=O)c3nc1ccc3)ccc2.O.O.O.O.O.O |
| Title of publication | The influence of amine functionalities on anion binding in polyamide-containing macrocycles. |
| Authors of publication | Kang, Sung Ok; Day, Victor W.; Bowman-James, Kristin |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 16 |
| Pages of publication | 3654 - 3657 |
| a | 8.1169 ± 0.0011 Å |
| b | 11.2001 ± 0.0015 Å |
| c | 11.4236 ± 0.0015 Å |
| α | 108.885 ± 0.002° |
| β | 93.062 ± 0.002° |
| γ | 107.523 ± 0.002° |
| Cell volume | 923.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0996 |
| Residual factor for significantly intense reflections | 0.0928 |
| Weighted residual factors for significantly intense reflections | 0.1968 |
| Weighted residual factors for all reflections included in the refinement | 0.2005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1504079.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. |
1504079.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504079.cif |
| 39355 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504078, 1504079, 1504080, 1504081, 1504082, 1504083 via cif-deposit CGI script. |
1504079.cif |
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Users of the data should acknowledge the original authors of the
structural data.