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Information card for entry 2108262
Preview
| Coordinates | 2108262.cif |
|---|---|
| Structure factors | 2108262.hkl |
| Original paper (by DOI) | HTML |
| Formula | C13 H14 Br N |
|---|---|
| Calculated formula | C13 H14 Br N |
| SMILES | Brc1c2[nH]c3c(c2ccc1)CCCCC3 |
| 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 | 8.7856 ± 0.0008 Å |
| b | 11.6453 ± 0.001 Å |
| c | 10.6401 ± 0.0011 Å |
| α | 90° |
| β | 90.47 ± 0.004° |
| γ | 90° |
| Cell volume | 1088.56 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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. |
2108262.cif 2108262.hkl |
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Users of the data should acknowledge the original authors of the
structural data.