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Information card for entry 2229302
Preview
| Coordinates | 2229302.cif |
|---|---|
| Structure factors | 2229302.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-cyanophenolato)(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 |
|---|---|
| Formula | C31 H16 B N7 O |
| Calculated formula | C31 H16 B N7 O |
| SMILES | O(c1ccc(cc1)C#N)[B]12[n]3c4nc5n2c(nc2n1c(nc3c1c4cccc1)c1ccccc21)c1ccccc51 |
| Title of publication | (4-Cyanophenolato)(subphthalocyaninato)boron |
| Authors of publication | Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o505 - o506 |
| a | 16.231 ± 0.0003 Å |
| b | 27.5129 ± 0.0007 Å |
| c | 13.4385 ± 0.0002 Å |
| α | 90° |
| β | 119.405 ± 0.0012° |
| γ | 90° |
| Cell volume | 5228 ± 0.19 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0719 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (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 2/22/93. |
2229302.cif 2229302.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. |
2229302.cif 2229302.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229302.cif 2229302.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. | 2229302.cif 2229302.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229302.cif 2229302.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229302.cif 2229302.hkl |
| 12395 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229302 via cif-deposit CGI script. |
2229302.cif |
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Users of the data should acknowledge the original authors of the
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