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Information card for entry 2019626
Preview
| Coordinates | 2019626.cif |
|---|---|
| Structure factors | 2019626.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,5-[(Diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane toluene monosolvate |
|---|---|
| Formula | C71 H66 B2 P4 |
| Calculated formula | C71 H66 B2 P4 |
| SMILES | C1[B]([P](C[B]([P]1(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C |
| Title of publication | Polymorphism of 2,5-[(diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane |
| Authors of publication | Müller, Manuela; Lerner, Hans-Wolfram; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| a | 22.8933 ± 0.0018 Å |
| b | 13.4283 ± 0.0006 Å |
| c | 20.2287 ± 0.0013 Å |
| α | 90° |
| β | 109.813 ± 0.005° |
| γ | 90° |
| Cell volume | 5850.5 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1375 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019626.cif 2019626.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019626.cif 2019626.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019626.cif 2019626.hkl |
| 120968 | 2014-07-31 | cif/ hkl/ Adding structures of 2019624, 2019625, 2019626 via cif-deposit CGI script. |
2019626.cif 2019626.hkl |
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Users of the data should acknowledge the original authors of the
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