Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312555
Preview
Coordinates | 2312555.cif |
---|---|
Structure factors | 2312555.hkl |
Original IUCr paper | HTML |
Chemical name | Thiourea–pyrazine <i>N</i>-oxide (2/1) |
---|---|
Formula | C6 H12 N6 O S2 |
Calculated formula | C6 H12 N6 O S2 |
Title of publication | The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies. |
Authors of publication | Wzgarda-Raj, Kinga; Olszewski, Adrian; Palusiak, Marcin |
Journal of publication | Acta crystallographica. Section C, Structural chemistry |
Year of publication | 2024 |
Journal volume | 80 |
Journal issue | 8 |
a | 9.5521 ± 0.0003 Å |
b | 13.9524 ± 0.0004 Å |
c | 9.9961 ± 0.0003 Å |
α | 90° |
β | 117.12 ± 0.004° |
γ | 90° |
Cell volume | 1185.75 ± 0.07 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0767 |
Residual factor for significantly intense reflections | 0.0703 |
Weighted residual factors for significantly intense reflections | 0.2098 |
Weighted residual factors for all reflections included in the refinement | 0.2172 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
293486 (current) | 2024-07-20 | cif/ hkl/ Adding structures of 2312555, 2312556 via cif-deposit CGI script. |
2312555.cif 2312555.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.