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Information card for entry 4109272
Preview
| Coordinates | 4109272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H48 N8 O6 |
|---|---|
| Calculated formula | C46 H48 N8 O6 |
| Title of publication | Pyrophosphate-Selective Fluorescent Chemosensor at Physiological pH: Formation of a Unique Excimer upon Addition of Pyrophosphate |
| Authors of publication | Ha Na Lee; Zhaochao Xu; Sook Kyung Kim; K. M. K. Swamy; Youngmee Kim; Sung-Jin Kim; Juyoung Yoon |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 3828 - 3829 |
| a | 12.444 ± 0.011 Å |
| b | 7.067 ± 0.006 Å |
| c | 23.49 ± 0.02 Å |
| α | 90° |
| β | 97.447 ± 0.015° |
| γ | 90° |
| Cell volume | 2048 ± 3 Å3 |
| Cell temperature | 443 ± 2 K |
| Ambient diffraction temperature | 443 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1674 |
| Weighted residual factors for all reflections included in the refinement | 0.1894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109272.cif |
| 178838 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92. |
4109272.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109272.cif |
| 58036 | 2012-05-23 | cif/ Adding structures of 4109272 via cif-deposit CGI script. |
4109272.cif |
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Users of the data should acknowledge the original authors of the
structural data.