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Information card for entry 4024637
Preview
| Coordinates | 4024637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C96 H106 N12 O14 |
|---|---|
| Calculated formula | C96 H106 N12 O14 |
| Title of publication | Probing the Dynamic Environment-Associated Conformational Conversion from Secondary to Supersecondary Structures in Oligo(phenanthroline dicarboxamide)s |
| Authors of publication | Hai-Yu Hu; Wei Xue; Zhi-Qiang Hu; Jun-Feng Xiang; Chuan-Feng Chen; Sheng-Gui He |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 4949 - 4957 |
| a | 13.387 ± 0.002 Å |
| b | 17.522 ± 0.002 Å |
| c | 23.044 ± 0.003 Å |
| α | 111.151 ± 0.009° |
| β | 96.563 ± 0.011° |
| γ | 103.945 ± 0.009° |
| Cell volume | 4770.2 ± 1.1 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.1603 |
| Residual factor for significantly intense reflections | 0.1343 |
| Weighted residual factors for significantly intense reflections | 0.4111 |
| Weighted residual factors for all reflections included in the refinement | 0.4329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.585 |
| Diffraction radiation wavelength | 0.7107 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. |
4024637.cif |
| 178425 | 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 4/02/46. |
4024637.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024637.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024637.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. |
4024637.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024637.cif |
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Users of the data should acknowledge the original authors of the
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