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Information card for entry 4105082
Preview
| Coordinates | 4105082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C100 H124 N6 O14 Zn |
|---|---|
| Calculated formula | C100 H124 N6 O14 Zn |
| SMILES | [Zn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)C#Cc1ccc(cc1)C(=O)OC1CC([N](=O)C(C1)(C)C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)C#Cc1ccc(cc1)C(=O)OC1CC([N](=O)C(C1)(C)C)(C)C)([O]1CCOCC1)[O]1CCOCC1.O1CCOCC1.O1CCOCC1 |
| Title of publication | Probing Flexibility in Porphyrin-Based Molecular Wires Using Double Electron Electron Resonance |
| Authors of publication | Janet E. Lovett; Markus Hoffmann; Arjen Cnossen; Alexander T. J. Shutter; Hannah J. Hogben; Christopher W. M. Kay; Christiane R. Timmel; Harry L. Anderson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 13852 - 13859 |
| a | 12.691 ± 0.005 Å |
| b | 19.134 ± 0.007 Å |
| c | 20.044 ± 0.007 Å |
| α | 68.881 ± 0.005° |
| β | 89.92 ± 0.005° |
| γ | 89.596 ± 0.005° |
| Cell volume | 4540 ± 3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.1262 |
| Residual factor for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections | 0.1061 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3046 |
| Diffraction radiation wavelength | 0.6939 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178796 (current) | 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 4/10/50. |
4105082.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105082.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105082.cif |
| 30261 | 2011-11-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4105082 via cif-deposit CGI script. |
4105082.cif |
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