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Information card for entry 8101800
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| Coordinates | 8101800.cif |
|---|
| Chemical name | tert-butylammonium trifluoroacetyl-N-(tert-butylamino)dioxophosphate acetronitrile solvate hydrate (1 : 0.333 : 0.333) |
|---|---|
| Formula | C10.67 H24.67 F3 N3.33 O3.33 P |
| Calculated formula | C10.6667 H24.6667 F3 N3.33333 O3.33333 P |
| Title of publication | Crystal structure of tert-butylammonium trifluoroacetyl-N-(tert-butylamino) dioxophosphate acetonitrile solvate hydrate (1:0.333:0.333), (C~4~H~9~NH~3~) [(F~3~C~2~ONH)(C~4~H~9~NH)PO~2~)] · 0.333CH~3~CN · 0.333H~2~O |
| Authors of publication | K. Gholivand; M. Pourayoubi; Z. Shariatinia; S. Molani |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 387 - 389 |
| a | 10.523 ± 0.003 Å |
| b | 16.082 ± 0.005 Å |
| c | 17.382 ± 0.005 Å |
| α | 65.12 ± 0.005° |
| β | 86.867 ± 0.005° |
| γ | 78.073 ± 0.005° |
| Cell volume | 2609.2 ± 1.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1156 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
8101800.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101800.cif |
| 108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8101800.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101800.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101800.cif |
| 12539 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101800 via cif-deposit CGI script. |
8101800.cif |
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Users of the data should acknowledge the original authors of the
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