Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241309
Preview
| Coordinates | 2241309.cif |
|---|---|
| Structure factors | 2241309.hkl |
| Original IUCr paper | HTML |
| Chemical name | Borabenzene‒2,6-lutidine |
|---|---|
| Formula | C12 H14 B N |
| Calculated formula | C12 H14 B N |
| SMILES | [B]1(=CC=CC=C1)[n]1c(cccc1C)C |
| Title of publication | Crystal structure of the borabenzene‒2,6-lutidine adduct |
| Authors of publication | Kivijärvi, Lauri; Haukka, Matti |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o944 |
| a | 10.008 ± 0.002 Å |
| b | 14.447 ± 0.003 Å |
| c | 7.136 ± 0.0014 Å |
| α | 90° |
| β | 90.16 ± 0.03° |
| γ | 90° |
| Cell volume | 1031.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241309.cif 2241309.hkl |
| 170321 | 2015-11-15 | cif/ hkl/ Adding structures of 2241309 via cif-deposit CGI script. |
2241309.cif 2241309.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.