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Information card for entry 2233340
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| Coordinates | 2233340.cif |
|---|---|
| Structure factors | 2233340.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris(2-carbamoylguanidinium) hydrogen fluorophosphonate fluorophosphonate monohydrate |
|---|---|
| Formula | C6 H24 F2 N12 O10 P2 |
| Calculated formula | C6 H24 F2 N12 O10 P2 |
| SMILES | P(=O)(O)([O-])F.P(=O)([O-])([O-])F.[NH2+]=C(N)NC(=O)N.NC(=[NH2+])NC(=O)N.[NH2+]=C(N)NC(=O)N.O |
| Title of publication | Tris(2-carbamoylguanidinium) hydrogen fluorophosphonate fluorophosphonate monohydrate |
| Authors of publication | Fábry, Jan; Fridrichová, Michaela; Dušek, Michal; Fejfarová, Karla; Krupková, Radmila |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o47 - o48 |
| a | 6.7523 ± 0.0003 Å |
| b | 8.2926 ± 0.0003 Å |
| c | 9.7297 ± 0.0004 Å |
| α | 100.63 ± 0.003° |
| β | 90.885 ± 0.003° |
| γ | 99.168 ± 0.003° |
| Cell volume | 528.05 ± 0.04 Å3 |
| Cell temperature | 297.1 K |
| Ambient diffraction temperature | 297.1 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.52 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233340.cif 2233340.hkl |
| 181255 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/33. |
2233340.cif 2233340.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233340.cif 2233340.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233340.cif 2233340.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233340.cif 2233340.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233340.cif 2233340.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233340.cif 2233340.hkl |
| 32408 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233340 via cif-deposit CGI script. |
2233340.cif |
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Users of the data should acknowledge the original authors of the
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