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Information card for entry 2019624
Preview
| Coordinates | 2019624.cif |
|---|---|
| Structure factors | 2019624.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,5-[(Diphenylphosphanyl)methyl]-1,1,2,4,4,5-hexaphenyl-1,4-diphospha-2,5-diboracyclohexane; tetrahydrofuran disolvate |
|---|---|
| Formula | C72 H74 B2 O2 P4 |
| Calculated formula | C72 H74 B2 O2 P4 |
| SMILES | [B@@]1(C[P]([B@](C[P]1(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)c1ccccc1.C1CCCO1.C1CCCO1 |
| 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 | 12.5508 ± 0.0006 Å |
| b | 10.1916 ± 0.0005 Å |
| c | 24.7009 ± 0.001 Å |
| α | 90° |
| β | 93.962 ± 0.004° |
| γ | 90° |
| Cell volume | 3152 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
2019624.cif 2019624.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. |
2019624.cif 2019624.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. |
2019624.cif 2019624.hkl |
| 120968 | 2014-07-31 | cif/ hkl/ Adding structures of 2019624, 2019625, 2019626 via cif-deposit CGI script. |
2019624.cif 2019624.hkl |
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Users of the data should acknowledge the original authors of the
structural data.