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Information card for entry 4103752
Preview
| Coordinates | 4103752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H21 N7 O3 |
|---|---|
| Calculated formula | C18 H21 N7 O3 |
| SMILES | n1c(nc2n(c(nc2c1N)C(=O)NCC(=O)OC)Cc1ccccc1)N(C)C |
| Title of publication | Synthesis, Photophysical Behavior, and Electronic Structure of Push-Pull Purines |
| Authors of publication | Roslyn S. Butler; Pamela Cohn; Phillip Tenzel; Khalil A. Abboud; Ronald K. Castellano |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 623 - 633 |
| a | 10.6415 ± 0.0008 Å |
| b | 13.5541 ± 0.001 Å |
| c | 13.043 ± 0.0009 Å |
| α | 90° |
| β | 107.01 ± 0.01° |
| γ | 90° |
| Cell volume | 1799 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4103752.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4103752.cif |
| 178783 | 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 4/10/37. |
4103752.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103752.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103752.cif |
| 28221 | 2011-10-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103752 via cif-deposit CGI script. |
4103752.cif |
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Users of the data should acknowledge the original authors of the
structural data.