Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7210450
Preview
| Coordinates | 7210450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (HCaf)(HSO4) |
|---|---|
| Chemical name | Caffeinium Hydrogensulfate |
| Formula | C8 H12 N4 O6 S |
| Calculated formula | C8 H12 N4 O6 S |
| Title of publication | Mineral neogenesis as an inspiration for mild, solvent-free synthesis of bulk microporous metal–organic frameworks from metal (Zn, Co) oxides |
| Authors of publication | Mottillo, Cristina; Lu, Yuneng; Pham, Minh-Hao; Cliffe, Matthew J.; Do, Trong-On; Friščić, Tomislav |
| Journal of publication | Green Chemistry |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 2121 |
| a | 6.4063 ± 0.001 Å |
| b | 8.1667 ± 0.0013 Å |
| c | 23.311 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1219.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210450.cif |
| 180435 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04. |
7210450.cif |
| 87706 | 2013-08-27 | cif/ Adding structures of 7210450 via cif-deposit CGI script. |
7210450.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.