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Information card for entry 1518253
Preview
| Coordinates | 1518253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H44 B2 Fe N8 O9 |
|---|---|
| Calculated formula | C31 H44 B2 Fe N8 O9 |
| SMILES | [Fe]12345[N]6O[B]7(c8cnccc8)O[N]2=C2C(CCCC2)=[N]3O[B](O[N]1=C1C=6CCCC1)(O[N]5=C1C(CCCC1)=[N]4O7)c1cnccc1.OC.OC.OC |
| Title of publication | Large, heterometallic coordination cages based on ditopic metallo-ligands with 3-pyridyl donor groups |
| Authors of publication | Wise, Matthew D.; Holstein, Julian J.; Pattison, Philip; Besnard, Celine; Solari, Euro; Scopelliti, Rosario; Bricogne, Gerard; Severin, Kay |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 1004 |
| a | 10.435 ± 0.007 Å |
| b | 12.522 ± 0.006 Å |
| c | 14.568 ± 0.008 Å |
| α | 110.05 ± 0.02° |
| β | 98.25 ± 0.03° |
| γ | 92.93 ± 0.04° |
| Cell volume | 1759.4 ± 1.8 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1129 |
| Residual factor for significantly intense reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.1923 |
| Weighted residual factors for all reflections included in the refinement | 0.2164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518253.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. |
1518253.cif |
| 130956 | 2015-02-04 | cif/ Updating files of 1518252, 1518253, 1518254, 1518255, 1518256, 1518257 Original log message: Adding full bibliography for 1518252--1518257.cif. |
1518253.cif |
| 127039 | 2014-11-12 | cif/ Adding structures of 1518252, 1518253, 1518254, 1518255, 1518256, 1518257 via cif-deposit CGI script. |
1518253.cif |
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Users of the data should acknowledge the original authors of the
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