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Information card for entry 2018394
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| Coordinates | 2018394.cif |
|---|---|
| Structure factors | 2018394.hkl |
| Original IUCr paper | HTML |
| Common name | guanylurea hydrogen fluorophosphonate |
|---|---|
| Chemical name | 2-carbamoylguanidinium hydrogen fluorophosphonate |
| Formula | C2 H8 F N4 O4 P |
| Calculated formula | C2 H8 F N4 O4 P |
| SMILES | P(=O)(O)([O-])F.C(=O)(N)NC(=[NH2+])N |
| Title of publication | Mixed crystals of 2-carbamoylguanidinium with hydrogen fluorophosphonate and hydrogen phosphite in the ratios 1:0, 0.76(2):0.24(2) and 0.115(7):0.885(7) |
| Authors of publication | Fábry, Jan; Fridrichová, Michaela; Dušek, Michal; Fejfarová, Karla; Krupková, Radmila |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o76 - o83 |
| a | 6.6567 ± 0.0003 Å |
| b | 6.995 ± 0.0003 Å |
| c | 16.2875 ± 0.0007 Å |
| α | 90° |
| β | 97.467 ± 0.004° |
| γ | 90° |
| Cell volume | 751.97 ± 0.06 Å3 |
| Cell temperature | 119.8 K |
| Ambient diffraction temperature | 119.8 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.31 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018394.cif 2018394.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2018394.cif 2018394.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018394.cif 2018394.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. | 2018394.cif 2018394.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018394.cif 2018394.hkl |
| 38433 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018394, 2018395, 2018396, 2018397 via cif-deposit CGI script. |
2018394.cif |
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Users of the data should acknowledge the original authors of the
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