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Information card for entry 2228344
Preview
Coordinates | 2228344.cif |
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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) |
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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
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