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Information card for entry 4000912
Preview
| Coordinates | 4000912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H88 Li N8 O8 |
|---|---|
| Calculated formula | C80 H88 Li N8 O8 |
| SMILES | CCCCOc1c2c3N=c4n([Li]567)c(=Nc8[n]5c(=Nc5[n]6c(=Nc(n37)c2c(c2c1cccc2)OCCCC)c1c5c(OCCCC)c2c(c1OCCCC)cccc2)c1c8c(OCCCC)c2c(c1OCCCC)cccc2)c1c4c(OCCCC)c2c(c1OCCCC)cccc2 |
| Title of publication | A New Tetragonal Crystalline Polymorph of Lithium Octa-n-Butoxy-Naphthalocyanine (LiNc-BuO) Radical: Structural, Magnetic and Oxygen-Sensing Properties |
| Authors of publication | Pandian, Ramasamy P.; Raju, Nandyala P.; Gallucci, Judith C.; Woodward, Patrick M.; Epstein, Arthur J.; Kuppusamy, Periannan |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2010 |
| Journal volume | 22 |
| Journal issue | 23 |
| Pages of publication | 6254 |
| a | 15.436 ± 0.001 Å |
| b | 15.436 ± 0.001 Å |
| c | 28.831 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6869.6 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.1586 |
| Residual factor for significantly intense reflections | 0.072 |
| Weighted residual factors for significantly intense reflections | 0.1896 |
| Weighted residual factors for all reflections included in the refinement | 0.2496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4000912.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000912.cif |
| 36565 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4000912 via cif-deposit CGI script. |
4000912.cif |
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Users of the data should acknowledge the original authors of the
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