Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2300434
Preview
| Coordinates | 2300434.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C7 H12 N4 O3 S |
|---|---|
| Calculated formula | C7 H12 N4 O3 S |
| SMILES | Nc1ccc(cc1)S(=O)(=O)N=C(N)N.O |
| Title of publication | Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist? |
| Authors of publication | Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2011 |
| Journal volume | 44 |
| Journal issue | 1 |
| Pages of publication | 213 - 215 |
| a | 5.6245 ± 0.0017 Å |
| b | 7.354 ± 0.003 Å |
| c | 12.521 ± 0.005 Å |
| α | 90° |
| β | 93.445 ± 0.013° |
| γ | 90° |
| Cell volume | 517 ± 0.3 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 2300344 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209649 (current) | 2018-08-13 | cif/2/30/ Updating bibliography in entries 2300304-2300351, 2300394-2300441. Marking entries 2300394-2300441 as duplicates of entries 2300304-2300351. |
2300434.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300434.cif |
| 99173 | 2014-01-30 | cif/ Adding structures of 2300394, 2300395, 2300396, 2300397, 2300398, 2300399, 2300400, 2300401, 2300402, 2300403, 2300404, 2300405, 2300406, 2300407, 2300408, 2300409, 2300410, 2300411, 2300412, 2300413, 2300414, 2300415, 2300416, 2300417, 2300418, 2300419, 2300420, 2300421, 2300422, 2300423, 2300424, 2300425, 2300426, 2300427, 2300428, 2300429, 2300430, 2300431, 2300432, 2300433, 2300434, 2300435, 2300436, 2300437, 2300438, 2300439, 2300440, 2300441 via cif-deposit CGI script. |
2300434.cif |
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.