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Information card for entry 1508539
Preview
| Coordinates | 1508539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H80 Co N2 O8 |
|---|---|
| Calculated formula | C72 H80 Co N2 O8 |
| SMILES | c12c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Co]13([n]4c(c5ccc(C#Cc6cc(ccc6OC)OC)c[n]15)ccc(c4)C#Cc1cc(ccc1OC)OC)(O2)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)O3.Cc1ccccc1.c1cccc(c1)C |
| Title of publication | Complex materials for molecular spintronics applications: cobalt bis(dioxolene) valence tautomers, from molecules to polymers. |
| Authors of publication | Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey F.; Dougherty, Daniel B.; Shultz, David; Nardelli, Marco Buongiorno |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2012 |
| Journal volume | 116 |
| Journal issue | 43 |
| Pages of publication | 13141 - 13148 |
| a | 13.8959 ± 0.0005 Å |
| b | 20.1236 ± 0.0007 Å |
| c | 24.2675 ± 0.0006 Å |
| α | 75.836 ± 0.002° |
| β | 76.571 ± 0.002° |
| γ | 89.829 ± 0.003° |
| Cell volume | 6389.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0998 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.1878 |
| Weighted residual factors for all reflections included in the refinement | 0.2104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1508539.cif |
| 137402 | 2015-05-27 | cif/1 Fixing Z values and formulae |
1508539.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508539.cif |
| 72045 | 2013-01-21 | cif/ Adding structures of 1508539 via cif-deposit CGI script. |
1508539.cif |
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Users of the data should acknowledge the original authors of the
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