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Information card for entry 7050919
Preview
| Coordinates | 7050919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-{4-[4-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl}-1, 1-diphenyl-prop-2-yn-1-ol dimethylformamide solvate |
|---|---|
| Formula | C48 H44 N4 O4 |
| Calculated formula | C48 H44 N4 O4 |
| SMILES | c1(c(cccc1)C#CC(O)(c1ccccc1)c1ccccc1)/N=N/c1c(cccc1)C#CC(O)(c1ccccc1)c1ccccc1.C(=O)N(C)C.C(=O)N(C)C |
| Title of publication | Novel chromogenic, guest-sensitive host compounds |
| Authors of publication | Scott, Janet; Asami, Masaya; Tanaka, Koichi |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2002 |
| Journal volume | 26 |
| Journal issue | 12 |
| Pages of publication | 1822 |
| a | 9.7114 ± 0.0002 Å |
| b | 10.4231 ± 0.0002 Å |
| c | 11.8636 ± 0.0003 Å |
| α | 70.951 ± 0.001° |
| β | 70.758 ± 0.001° |
| γ | 70.161 ± 0.001° |
| Cell volume | 1034.91 ± 0.04 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.132 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.1559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| 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. |
7050919.cif |
| 180063 | 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 7/05/09. |
7050919.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050919.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050919.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7050919.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7050919.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7050919.cif |
| 148 | 2008-02-23 | 20 files corrected. |
7050919.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7050919.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050919.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7050919.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7050919.cif |
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Users of the data should acknowledge the original authors of the
structural data.