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Information card for entry 1516520
Preview
| Coordinates | 1516520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H26 Cr F3 N4 O5 |
|---|---|
| Calculated formula | C27 H26 Cr F3 N4 O5 |
| SMILES | CCCCN1c2ccc3c4[n]2[Cr]2([n]5c1ccc1c5c(O2)ccc1)([O]=CN(C)C)(OC(=O)C(F)(F)F)Oc4ccc3 |
| Title of publication | Highly active Cr(iii) catalysts for the reaction of CO2 with epoxides |
| Authors of publication | Elmas, Sait; Subhani, Muhammad A.; Harrer, Marcus; Leitner, Walter; Sundermeyer, Jörg; Müller, Thomas E. |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1652 |
| a | 12.2189 ± 0.0009 Å |
| b | 13.6109 ± 0.0009 Å |
| c | 15.9826 ± 0.0011 Å |
| α | 90° |
| β | 102.501 ± 0.005° |
| γ | 90° |
| Cell volume | 2595.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1607 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.718 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1516520.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. |
1516520.cif |
| 171492 | 2015-12-14 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic and _chemical_name_common tags with placeholder values from multiple entries. |
1516520.cif |
| 115998 | 2014-06-06 | cif/ Adding structures of 1516520, 1516521 via cif-deposit CGI script. |
1516520.cif |
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Users of the data should acknowledge the original authors of the
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