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Information card for entry 4115531
Preview
| Coordinates | 4115531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25.33333 H16.33333 Br N4 O8 |
|---|---|
| Calculated formula | C25.3333 H16.3333 Br N4 O8 |
| SMILES | BrC(Br)Br.C(c1ccc(cc1)N(=O)=O)(c1ccc(N(=O)=O)cc1)(c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1 |
| Title of publication | Inclusion Compounds of Tetrakis(4-nitrophenyl)methane: C-H...O Networks, Pseudopolymorphism, and Structural Transformations |
| Authors of publication | Ram Thaimattam; Feng Xue; Jagarlapudi A. R. P. Sarma; Thomas C. W. Mak; Gautam R. Desiraju |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 4432 - 4445 |
| a | 15.437 ± 0.002 Å |
| b | 15.437 ± 0.002 Å |
| c | 15.437 ± 0.002 Å |
| α | 93.02 ± 0.01° |
| β | 93.02 ± 0.01° |
| γ | 93.02 ± 0.01° |
| Cell volume | 3662.8 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :R |
| Hall space group symbol | -P 3* |
| Residual factor for all reflections | 0.1067 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.228 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259535 (current) | 2020-12-04 | cif/4: Fixing Z values and formulae |
4115531.cif |
| 178926 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55. |
4115531.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. |
4115531.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115531.cif |
| 69086 | 2012-12-02 | cif/ Adding structures of 4115531 via cif-deposit CGI script. |
4115531.cif |
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Users of the data should acknowledge the original authors of the
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