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Information card for entry 7020564
Preview
| Coordinates | 7020564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H79 Mn2 N8 O10 |
|---|---|
| Calculated formula | C70 H79 Mn2 N8 O10 |
| SMILES | C1c2ccc3C(CC)(CC)c4ccc5C=[N]6c7ccccc7[O]7CCOCCOCCOCCOc8ccccc8[N]8=Cc9ccc(C(CC)(CC)c%10ccc%11C=[N]%12c%13ccccc%13[O]%13CCOCCOCCOCCOc%14ccccc%14[N]=1[Mn]%12%13(n23)n%10%11)n9[Mn]678n45 |
| Title of publication | Synthesis and structures of transition metal pacman complexes of heteroditopic Schiff-base pyrrole macrocycles. |
| Authors of publication | Leeland, James W.; Finn, Colin; Escuyer, Bérengère; Kawaguchi, Hiroyuki; Nichol, Gary S.; Slawin, Alexandra M. Z.; Love, Jason B. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 45 |
| Pages of publication | 13815 - 13831 |
| a | 25.365 ± 0.005 Å |
| b | 12.448 ± 0.005 Å |
| c | 20.697 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 105.979 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 6282 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.851 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7020564.cif |
| 179909 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/05. |
7020564.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020564.cif |
| 71653 | 2013-01-20 | cif/ Adding structures of 7020552, 7020553, 7020554, 7020555, 7020556, 7020557, 7020558, 7020559, 7020560, 7020561, 7020562, 7020563, 7020564, 7020565 via cif-deposit CGI script. |
7020564.cif |
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