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Information card for entry 4025758
Preview
| Coordinates | 4025758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H38 N4 O4 |
|---|---|
| Calculated formula | C52 H38 N4 O4 |
| Title of publication | Synthesis, Structure, and Binding Property of Pentiptycene-Based Rigid Tweezer-like Molecules |
| Authors of publication | Jing Cao; Xiao-Zhang Zhu; Chuan-Feng Chen |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 7420 - 7423 |
| a | 9.78 ± 0.004 Å |
| b | 14.434 ± 0.004 Å |
| c | 21.796 ± 0.007 Å |
| α | 72.708 ± 0.011° |
| β | 86.307 ± 0.012° |
| γ | 87.862 ± 0.013° |
| Cell volume | 2931.1 ± 1.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1166 |
| Residual factor for significantly intense reflections | 0.0891 |
| Weighted residual factors for significantly intense reflections | 0.2424 |
| Weighted residual factors for all reflections included in the refinement | 0.2634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025758.cif |
| 178436 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/57. |
4025758.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025758.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025758.cif |
| 11563 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025758 via cif-deposit CGI script. |
4025758.cif |
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Users of the data should acknowledge the original authors of the
structural data.