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Information card for entry 4510403
Preview
| Coordinates | 4510403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Br-Cl12BsubPc toluene solvate |
|---|---|
| Chemical name | Bromido(dodecachlorosubphthalocyaninato)boron(III)(toluene) |
| Formula | C34.5 H12 B Br Cl12 N6 |
| Calculated formula | C34.5 H12 B Br Cl12 N6 |
| Title of publication | Crystal and Solid-State Arrangement Trends of Halogenated Boron Subphthalocyanines |
| Authors of publication | Morse, Graham E.; Gong, Ivan; Kawar, Yazan; Lough, Alan J.; Bender, Timothy P. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2138 |
| a | 8.6097 ± 0.0005 Å |
| b | 14.8531 ± 0.0009 Å |
| c | 15.6559 ± 0.001 Å |
| α | 79.815 ± 0.003° |
| β | 74.727 ± 0.003° |
| γ | 88.451 ± 0.003° |
| Cell volume | 1900.5 ± 0.2 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1667 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4510403.cif |
| 115640 | 2014-06-05 | cif/ Updating files of 4510399, 4510400, 4510401, 4510402, 4510403, 4510404, 4510405, 4510406 Original log message: Adding full bibliography for 4510399--4510406.cif. |
4510403.cif |
| 109438 | 2014-04-13 | cif/ Adding structures of 4510403 via cif-deposit CGI script. |
4510403.cif |
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Users of the data should acknowledge the original authors of the
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