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Information card for entry 7153336
Preview
| Coordinates | 7153336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4,6-bispyrenoyl-myo-inositol 1,2,3,5-tetrakis(dibenzyl phosphate) |
|---|---|
| Formula | C96 H80 O20 P4 |
| Calculated formula | C96 H80 O20 P4 |
| Title of publication | Conformational analysis of the natural iron chelator myo-inositol 1,2,3-trisphosphate using a pyrene-based fluorescent mimic. |
| Authors of publication | Mansell, David; Rattray, Nicholas; Etchells, Laura L.; Schwalbe, Carl H.; Blake, Alexander J.; Torres, Julia; Kremer, Carlos; Bichenkova, Elena V.; Barker, Christopher J.; Freeman, Sally |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2010 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 2850 - 2858 |
| a | 15.16 ± 0.002 Å |
| b | 15.211 ± 0.002 Å |
| c | 19.507 ± 0.002 Å |
| α | 69.54 ± 0.002° |
| β | 83.666 ± 0.002° |
| γ | 77.071 ± 0.002° |
| Cell volume | 4105.1 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1384 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153336.cif |
| 180319 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/33. |
7153336.cif |
| 93062 | 2014-01-12 | cif/ Adding structures of 7153336 via cif-deposit CGI script. |
7153336.cif |
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Users of the data should acknowledge the original authors of the
structural data.