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Information card for entry 2108051
Preview
| Coordinates | 2108051.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C20 H23 N3 O10 S2 |
|---|---|
| Calculated formula | C20.0004 H23.0012 N3 O10 S2.0002 |
| Title of publication | Synthesis and crystal structure of pyrroloquinoline quinol (PQQH~2~) and pyrroloquinoline quinone (PQQ) |
| Authors of publication | Ikemoto, Kazuto; Mori, Shigeki; Mukai, Kazuo |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 489 - 497 |
| a | 14.563 ± 0.005 Å |
| b | 6.748 ± 0.002 Å |
| c | 23.299 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2289.6 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199045 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108051, 2108052 via cif-deposit CGI script. |
2108051.cif |
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Users of the data should acknowledge the original authors of the
structural data.