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Information card for entry 7223531
Preview
| Coordinates | 7223531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | centrohexaindane |
|---|---|
| Formula | C42 H25 Cl3 |
| Calculated formula | C42 H25 Cl3 |
| SMILES | C123C45c6ccccc6C61c1ccccc1C2(c1ccccc41)c1c(C3(c2c5cccc2)c2c6cccc2)cccc1.ClC(Cl)Cl |
| Title of publication | Centrohexaindane: six benzene rings mutually fixed in three dimensions - solid-state structure and six-fold nitration. |
| Authors of publication | Kuck, Dietmar; Linke, Jens; Teichmann, Lisa Christin; Barth, Dieter; Tellenbröker, Jörg; Gestmann, Detlef; Neumann, Beate; Stammler, Hans-Georg; Bögge, Hartmut |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 17 |
| Pages of publication | 11722 - 11737 |
| a | 8.51239 ± 0.00019 Å |
| b | 12.4653 ± 0.0002 Å |
| c | 14.2625 ± 0.0002 Å |
| α | 91.3139 ± 0.0014° |
| β | 93.6817 ± 0.0015° |
| γ | 101.235 ± 0.0017° |
| Cell volume | 1480.35 ± 0.05 Å3 |
| Cell temperature | 99.9 ± 0.3 K |
| Ambient diffraction temperature | 99.9 ± 0.3 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182803 (current) | 2016-05-06 | cif/ Updating files of 7223530, 7223531, 7223532 Original log message: Adding full bibliography for 7223530--7223532.cif. |
7223531.cif |
| 171594 | 2015-12-18 | cif/ Adding structures of 7223530, 7223531, 7223532 via cif-deposit CGI script. |
7223531.cif |
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Users of the data should acknowledge the original authors of the
structural data.