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Information card for entry 2019676
Preview
| Coordinates | 2019676.cif |
|---|---|
| Structure factors | 2019676.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']copper(II) <i>p</i>-xylene <i>n</i>-solvate |
|---|---|
| Formula | C38 H12 Cu F20 O4 |
| Calculated formula | C38 H12 Cu F20 O4 |
| SMILES | Fc1c(c(c(c(c1C1=CC(=[O][Cu]2(OC(=CC(=[O]2)c2c(F)c(F)c(F)c(F)c2F)c2c(c(c(c(c2F)F)F)F)F)O1)c1c(F)c(F)c(F)c(F)c1F)F)F)F)F.c1(ccc(cc1)C)C |
| Title of publication | Three <i>p</i>-xylene-solvated pseudopolymorphs of bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II) |
| Authors of publication | Hori, Akiko; Nakajima, Kyosuke; Yuge, Hidetaka |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 960 - 964 |
| a | 11.1299 ± 0.001 Å |
| b | 13.1194 ± 0.0012 Å |
| c | 23.797 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3474.8 ± 0.5 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0722 |
| Weighted residual factors for all reflections included in the refinement | 0.0794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2019676.cif 2019676.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. |
2019676.cif 2019676.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. |
2019676.cif 2019676.hkl |
| 126184 | 2014-11-03 | cif/ Updating files of 2019676, 2019677, 2019678 Original log message: Adding full bibliography for 2019676--2019678.cif. |
2019676.cif 2019676.hkl |
| 124384 | 2014-09-30 | cif/ hkl/ Adding structures of 2019676, 2019677, 2019678 via cif-deposit CGI script. |
2019676.cif 2019676.hkl |
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Users of the data should acknowledge the original authors of the
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