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CIF Information Card
Information card for 7205791
7205790 << 7205791 >> 7205792Preview
|
Coordinates |
7205791.cif |
Structure parameters
| Formula | - C30 H16 B Br N6 O - |
| Calculated formula | - C30 H16 B Br N6 O - |
| Title of publication | A role for π‒Br interactions in the solid-state molecular packing of para-halo-phenoxy-boronsubphthalocyanines |
| Authors of publication | Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 3653 |
| a | 15.7312 ± 0.0012 Å |
| b | 10.2246 ± 0.0009 Å |
| c | 16.4141 ± 0.0013 Å |
| α | 90° |
| β | 113.281 ± 0.005° |
| γ | 90° |
| Cell volume | 2425.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Hermann-Mauguin symmetry space group | P 1 21/n 1 |
| Hall symmetry space group | -P 2yn |
| Residual factor for all reflections | 0.1368 |
| Residual factor for observed reflections | 0.0638 |
| Weighted residual factors for the observed reflections | 0.1388 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for observed reflections | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |