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Information card for entry 8102545
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| Coordinates | 8102545.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | (2S,4S,7S)-7,7-Dichloro-4-(1-chloro-1-methyl-ethyl) -1-(2,2,2-trichloro-ethyl)bicyclo[4.1.0]heptane |
|---|---|
| Formula | C12 H16 Cl6 |
| Calculated formula | C12 H16 Cl6 |
| SMILES | C1([C@H]2C[C@H](CC[C@@]12CC(Cl)(Cl)Cl)C(C)(C)Cl)(Cl)Cl |
| Title of publication | Crystal structure of (2S,4S,7S)-7,7-dichloro-4-(1-chloro-1-methyl-ethyl)-1-(2,2,2-trichloroethyl)-bicyclo[4.1.0]heptane, C12H16Cl6 |
| Authors of publication | Brahim Boualy; Larbi El Firdoussi; Mustapha Ait Ali; Abdallah Karim; Anke Spannenberg |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 631 |
| a | 6.0742 ± 0.0003 Å |
| b | 9.7189 ± 0.0006 Å |
| c | 26.7002 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1576.23 ± 0.14 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0205 |
| Residual factor for significantly intense reflections | 0.0185 |
| Weighted residual factors for significantly intense reflections | 0.0442 |
| Weighted residual factors for all reflections included in the refinement | 0.0445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102545.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102545.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102545.cif |
| 13284 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102545 via cif-deposit CGI script. |
8102545.cif |
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