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Information card for entry 4103676
Preview
| Coordinates | 4103676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H29 Cl2 N O3 |
|---|---|
| Calculated formula | C25 H29 Cl2 N O3 |
| SMILES | C(c1ccccc1CO)N(Cc1ccccc1CO)Cc1ccccc1CO.C(Cl)Cl |
| Title of publication | Tripodal Tris-tacn and Tris-dpa Platforms for Assembling Phosphate-Templated Trimetallic Centers |
| Authors of publication | Rui Cao; Peter Müller; Stephen J. Lippard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 17366 - 17369 |
| a | 10.6831 ± 0.0008 Å |
| b | 11.753 ± 0.0008 Å |
| c | 19.2189 ± 0.0014 Å |
| α | 80.627 ± 0.001° |
| β | 79.368 ± 0.001° |
| γ | 83.438 ± 0.001° |
| Cell volume | 2331.2 ± 0.3 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 | 0.0589 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
4103676.cif |
| 178782 | 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 4/10/36. |
4103676.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103676.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103676.cif |
| 26709 | 2011-09-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103676 via cif-deposit CGI script. |
4103676.cif |
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Users of the data should acknowledge the original authors of the
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