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Information card for entry 4512804
Preview
| Coordinates | 4512804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-gf-190K |
|---|---|
| Chemical name | 1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane |
| Formula | C30 H28 O4 |
| Calculated formula | C30 H28 O4 |
| SMILES | Oc1ccc(C2(CCC(CC2)(c2ccc(cc2)O)c2ccc(O)cc2)c2ccc(cc2)O)cc1 |
| Title of publication | Modulation of Thermal Expansion by Guests and Polymorphism in a Hydrogen Bonded Host |
| Authors of publication | Saraswatula, Viswanadha G.; Saha, Binoy K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 2 |
| Pages of publication | 593 |
| a | 7.4305 ± 0.0004 Å |
| b | 9.1357 ± 0.0007 Å |
| c | 9.7242 ± 0.0007 Å |
| α | 65.621 ± 0.008° |
| β | 81.044 ± 0.006° |
| γ | 87.369 ± 0.006° |
| Cell volume | 593.79 ± 0.08 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512804.cif |
| 179676 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28. |
4512804.cif |
| 132666 | 2015-03-04 | cif/ Adding structures of 4512802, 4512803, 4512804, 4512805, 4512806, 4512807 via cif-deposit CGI script. |
4512804.cif |
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Users of the data should acknowledge the original authors of the
structural data.