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Information card for entry 4115535
Preview
| Coordinates | 4115535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H26 N4 O8 |
|---|---|
| Calculated formula | C33 H26 N4 O8 |
| SMILES | C(c1ccc(cc1)N(=O)=O)(c1ccc(cc1)N(=O)=O)(c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O.c1(c(cccc1)C)C |
| 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 | 18.642 ± 0.003 Å |
| b | 18.706 ± 0.004 Å |
| c | 34.164 ± 0.006 Å |
| α | 90° |
| β | 97.36 ± 0.05° |
| γ | 90° |
| Cell volume | 11815 ± 4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2244 |
| Residual factor for significantly intense reflections | 0.0759 |
| Weighted residual factors for significantly intense reflections | 0.2183 |
| Weighted residual factors for all reflections included in the refinement | 0.2484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115535.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. |
4115535.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115535.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4115535.cif |
| 69090 | 2012-12-02 | cif/ Adding structures of 4115535 via cif-deposit CGI script. |
4115535.cif |
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Users of the data should acknowledge the original authors of the
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