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Information card for entry 2240419
Preview
| Coordinates | 2240419.cif |
|---|---|
| Structure factors | 2240419.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-(1,8-Dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-\ κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)\ bis(isonicotinato-κ<i>O</i>)copper(II) |
|---|---|
| Formula | C28 H46 Cu N8 O4 |
| Calculated formula | C28 H46 Cu N8 O4 |
| SMILES | C1[NH]2CN(C[NH]3CC[NH]4[Cu]23(OC(=O)c2ccncc2)([NH](CN(C4)CCCC)C1)OC(=O)c1ccncc1)CCCC |
| Title of publication | Crystal structure of <i>trans</i>-(1,8-dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(isonicotinato-κ<i>O</i>)copper(II) from synchrotron data |
| Authors of publication | Shin, Jong Won; Kim, Dae-Woong; Kim, Jin Hong; Moon, Dohyun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 203 - 205 |
| a | 8.049 ± 0.0016 Å |
| b | 8.3 ± 0.0017 Å |
| c | 11.175 ± 0.002 Å |
| α | 81.16 ± 0.03° |
| β | 87.14 ± 0.03° |
| γ | 86.68 ± 0.03° |
| Cell volume | 735.8 ± 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 | 0.0327 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.63 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240419.cif 2240419.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240419.cif 2240419.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240419.cif 2240419.hkl |
| 130106 | 2015-01-25 | cif/ hkl/ Adding structures of 2240419 via cif-deposit CGI script. |
2240419.cif 2240419.hkl |
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Users of the data should acknowledge the original authors of the
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