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Information card for entry 2105999
Preview
| Coordinates | 2105999.cif |
|---|---|
| Structure factors | 2105999.hkl |
| Original paper (by DOI) | HTML |
| Common name | paracyclophane |
|---|---|
| Chemical name | [2,2]-Paracyclophane |
| Formula | C16 H16 |
| Calculated formula | C16 H16 |
| SMILES | c12ccc(cc2)CCc2ccc(cc2)CC1 |
| Title of publication | Charge density investigations on [2,2]-paracyclophane ‒ in data we trust |
| Authors of publication | Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 7.6619 ± 0.0001 Å |
| b | 7.6619 ± 0.0001 Å |
| c | 9.183 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 539.085 ± 0.015 Å3 |
| Cell temperature | 15 K |
| Ambient diffraction temperature | 15 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 118 |
| Hermann-Mauguin space group symbol | P -4 n 2 |
| Hall space group symbol | P -4 -2n |
| Residual factor for all reflections | 0.017 |
| Residual factor for significantly intense reflections | 0.017 |
| Weighted residual factors for all reflections included in the refinement | 0.035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.364 |
| Diffraction radiation wavelength | 0.3936 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105999.cif 2105999.hkl |
| 180917 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/59. |
2105999.cif 2105999.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105999.cif 2105999.hkl |
| 130015 | 2015-01-22 | cif/ hkl/ Adding structures of 2105998, 2105999, 2106000, 2106001 via cif-deposit CGI script. |
2105999.cif 2105999.hkl |
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Users of the data should acknowledge the original authors of the
structural data.