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Information card for entry 4312020
Preview
| Coordinates | 4312020.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H72 Cl3 Cu2 N8 |
|---|---|
| Calculated formula | C90 H72 Cl3 Cu2 N8 |
| SMILES | [Cu]123[n]4c5=C(c6n2c(C=c2[n]1c(c1[n]3c(=Cc4c(c5C)C)c(c1c1ccccc1)c1ccccc1)c(c2c1ccccc1)c1ccccc1)c(c6C)C)c1cccc2c3cccc(c3c12)C1=c2n3[Cu]45[n]6c(C=c3c(c2C)C)c(c(c6=Cc2n4c(c(c2CC)C)C=c2[n]5c1c(c2C)C)CC)C.C(Cl)(Cl)Cl |
| Title of publication | Alkyl- and Aryl-Substituted Corroles. 5. Synthesis, Physicochemical Properties, and X-ray Structural Characterization of Copper Biscorroles and Porphyrin-Corrole Dyads |
| Authors of publication | Roger Guilard; Claude P. Gros; Jean-Michel Barbe; Enrique Espinosa; François Jérôme; Alain Tabard; Jean-Marc Latour; Jianguo Shao; Zhongping Ou; Karl M. Kadish |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 7441 - 7455 |
| a | 16.7071 ± 0.0003 Å |
| b | 10.6719 ± 0.0002 Å |
| c | 40.8555 ± 0.0008 Å |
| α | 90° |
| β | 100.87 ± 0.001° |
| γ | 90° |
| Cell volume | 7153.7 ± 0.2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1083 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179159 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/20. |
4312020.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312020.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312020.cif |
| 3522 | 2010-11-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4312020 via cif-deposit CGI script. |
4312020.cif |
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