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Information card for entry 7215260
Preview
| Coordinates | 7215260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H9 Br N2 O |
|---|---|
| Calculated formula | C12 H9 Br N2 O |
| SMILES | c1(cccnc1)C(=O)Nc1c(cccc1)Br |
| Title of publication | An organometallic complex revealing an unexpected, reversible, temperature induced SC‒SC transformation |
| Authors of publication | Taylor, Rupert G. D.; Yeo, Benjamin R.; Hallett, Andrew J.; Kariuki, Benson M.; Pope, Simon J. A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 4641 |
| a | 12.8722 ± 0.0004 Å |
| b | 4.9256 ± 0.0002 Å |
| c | 17.571 ± 0.0005 Å |
| α | 90° |
| β | 104.327 ± 0.002° |
| γ | 90° |
| Cell volume | 1079.41 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180483 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/52. |
7215260.cif |
| 116186 | 2014-06-07 | cif/ Updating files of 7215250, 7215251, 7215252, 7215253, 7215254, 7215255, 7215256, 7215257, 7215258, 7215259, 7215260, 7215261, 7215262, 7215263 Original log message: Adding full bibliography for 7215250--7215263.cif. |
7215260.cif |
| 111658 | 2014-04-25 | cif/ Adding structures of 7215250, 7215251, 7215252, 7215253, 7215254, 7215255, 7215256, 7215257, 7215258, 7215259, 7215260, 7215261, 7215262, 7215263 via cif-deposit CGI script. |
7215260.cif |
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Users of the data should acknowledge the original authors of the
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