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Information card for entry 4116965
Preview
| Coordinates | 4116965.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H15 Cl F12 N P2 Rh |
|---|---|
| Calculated formula | C18 H30 Cl F12 N2 P2 Rh |
| SMILES | [Rh]12345678([cH]9[c]4([cH]3[cH]2[cH]19)CC[NH+](C)C)[c]1([cH]5[cH]6[cH]7[cH]81)CC[NH+](C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[Cl-] |
| Title of publication | Dipeptide Surrogates Containing Asparagine-Derived Tetrahydropyrimidinones: Preparation, Structure, and Use in Solid Phase Synthesis |
| Authors of publication | Joseph P. Konopelski; Lubov K. Filonova; Marilyn M. Olmstead |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1997 |
| Journal volume | 119 |
| Pages of publication | 4305 - 4306 |
| a | 6.617 ± 0.002 Å |
| b | 7.436 ± 0.002 Å |
| c | 13.965 ± 0.003 Å |
| α | 76.39 ± 0.02° |
| β | 82.31 ± 0.02° |
| γ | 87.26 ± 0.02° |
| Cell volume | 661.7 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0484 |
| Goodness-of-fit parameter for significantly intense reflections | 3.6013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4116965.cif |
| 209079 | 2018-07-17 | cif/4/11/69/ Removing the _exptl_crystal_density_diffrn data item since it clearly contains an incorrect value ("0.0"). |
4116965.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116965.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4116965.cif |
| 73186 | 2013-02-12 | cif/ Adding structures of 4116965 via cif-deposit CGI script. |
4116965.cif |
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Users of the data should acknowledge the original authors of the
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