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Information card for entry 4313682
Preview
| Coordinates | 4313682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | zriconinum diphthalocyanine |
|---|---|
| Chemical name | Zirconium diphthalocyanine triiodide diiodine |
| Formula | C64 H32 I5 N16 Zr |
| Calculated formula | C64 H32 I5 N16 Zr |
| SMILES | c12=Nc3c4ccccc4c4=Nc5n6[Zr]789%10(n2c(=Nc2[n]7c(=Nc6c6c5cccc6)c5c2cccc5)c2c1cccc2)(n1c2=Nc5[n]8c(=Nc6n9c(N=c7[n]%10c(N=c1c1ccccc21)c1ccccc71)c1c6cccc1)c1c5cccc1)[n]34.[I-](I)I.II |
| Title of publication | Synthesis, Structural Investigation, and Solid-State Properties of Iodine-Doped Zirconium Diphthalocyanine, [ZrPc2]I3.I2 |
| Authors of publication | Jan Janczak |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3549 - 3558 |
| a | 6.735 ± 0.001 Å |
| b | 25.023 ± 0.005 Å |
| c | 17.44 ± 0.003 Å |
| α | 90° |
| β | 99.43 ± 0.03° |
| γ | 90° |
| Cell volume | 2899.4 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.1308 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.0483 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192782 (current) | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4313682.cif |
| 179198 | 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 4/31/36. |
4313682.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313682.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313682.cif |
| 6751 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313682 via cif-deposit CGI script. |
4313682.cif |
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