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Information card for entry 2228344
Preview
| Coordinates | 2228344.cif |
|---|---|
| Structure factors | 2228344.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-Acetylphenolato)(1,2,3,4,8,9,10,11,15,16,17,18-dodecafluoro-7,12:14,19- diimino-21,5-nitrilo-5H- tribenzo[c,h,m][1,6,11]triazacyclopentadecinato)boron(III) |
|---|---|
| Formula | C32 H19 B N6 O2 |
| Calculated formula | C32 H19 B N6 O2 |
| SMILES | O(c1ccc(cc1)C(=O)C)[B]12[n]3c4nc5n2c(nc2n1c(nc3c1c4cccc1)c1ccccc21)c1ccccc51 |
| Title of publication | (4-Acetylphenolato)(subphthalocyaninato)boron(III) |
| Authors of publication | Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3246 |
| a | 10.5471 ± 0.0008 Å |
| b | 10.5786 ± 0.0005 Å |
| c | 11.5375 ± 0.0009 Å |
| α | 77.446 ± 0.004° |
| β | 88.817 ± 0.003° |
| γ | 83.966 ± 0.004° |
| Cell volume | 1249.54 ± 0.15 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1199 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228344.cif 2228344.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228344.cif 2228344.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228344.cif 2228344.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228344.cif 2228344.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228344.cif 2228344.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228344.cif 2228344.hkl |
| 5778 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228342, 2228343, 2228344, 2228345, 2228346, 2228347, 2228348, 2228349, 2228350, 2228351 via cif-deposit CGI script. |
2228344.cif |
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Users of the data should acknowledge the original authors of the
structural data.