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Information card for entry 2108270
Preview
| Coordinates | 2108270.cif |
|---|---|
| Structure factors | 2108270.hkl |
| Original paper (by DOI) | HTML |
| Formula | C12 H12 Br N |
|---|---|
| Calculated formula | C12 H12 Br N |
| SMILES | Brc1cc2[nH]c3c(c2cc1)CCCC3 |
| Title of publication | Similarities and differences in the crystal packing of halogen-substituted indole derivatives |
| Authors of publication | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 10.1791 ± 0.0018 Å |
| b | 8.7625 ± 0.0015 Å |
| c | 22.946 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2046.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1031 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209231 (current) | 2018-07-24 | cif/ hkl/ Adding structures of 2108261, 2108262, 2108263, 2108264, 2108265, 2108266, 2108267, 2108268, 2108269, 2108270, 2108271, 2108272, 2108273, 2108274, 2108275, 2108276, 2108277, 2108278 via cif-deposit CGI script. |
2108270.cif 2108270.hkl |
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Users of the data should acknowledge the original authors of the
structural data.