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Information card for entry 7053264
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| Coordinates | 7053264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,4-di(bis(4'-hydroxy 3'-methylphenyl)methyl)benzene nitromethane solvate |
|---|---|
| Chemical name | 1,4-di[bis(4'-hydroxy 3'-methylphenyl)methyl]benzene nitromethane solvate |
| Formula | C38 H40 N2 O8 |
| Calculated formula | C38 H40 N2 O8 |
| SMILES | c1(ccc(cc1C)C(c1cc(c(O)cc1)C)c1ccc(C(c2ccc(c(c2)C)O)c2cc(c(O)cc2)C)cc1)O.N(=O)(=O)C.N(=O)(=O)C |
| Title of publication | Supramolecular networks of a H-shaped aromatic phenol host |
| Authors of publication | Thakuria, Ranjit; Sarma, Bipul; Nangia, Ashwini |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 4 |
| Pages of publication | 623 |
| a | 5.5173 ± 0.0005 Å |
| b | 12.0094 ± 0.0012 Å |
| c | 12.9806 ± 0.0013 Å |
| α | 91.144 ± 0.002° |
| β | 96.446 ± 0.002° |
| γ | 91.41 ± 0.002° |
| Cell volume | 854.17 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0979 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1388 |
| Weighted residual factors for all reflections included in the refinement | 0.1567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053264.cif |
| 180086 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32. |
7053264.cif |
| 92970 | 2014-01-12 | cif/ Adding structures of 7053253, 7053254, 7053255, 7053256, 7053257, 7053258, 7053259, 7053260, 7053261, 7053262, 7053263, 7053264, 7053265, 7053266, 7053267 via cif-deposit CGI script. |
7053264.cif |
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Users of the data should acknowledge the original authors of the
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