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Information card for entry 4024641
Preview
| Coordinates | 4024641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C102 H103 F2 N12 O12 |
|---|---|
| Calculated formula | C90 H88 F2 N12 O12 |
| SMILES | c1ccccc1NC(=O)c1cc(OCC(C)C)c2ccc3c(OCC(C)C)cc(nc3c2n1)C(=O)Nc1c(F)c(NC(=O)c2nc3c(c(c2)OCC(C)C)ccc2c(OCC(C)C)cc(nc32)C(=O)Nc2c(F)c(NC(=O)c3nc4c(ccc5c(cc(C(=O)Nc6ccccc6)nc45)OCC(C)C)c(OCC(C)C)c3)ccc2)ccc1 |
| 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 | 14.1007 ± 0.0016 Å |
| b | 35.769 ± 0.004 Å |
| c | 22.459 ± 0.002 Å |
| α | 90° |
| β | 118.483 ± 0.003° |
| γ | 90° |
| Cell volume | 9956.5 ± 1.9 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0846 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1973 |
| Weighted residual factors for all reflections included in the refinement | 0.2117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178425 (current) | 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. |
4024641.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024641.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024641.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. |
4024641.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. |
4024641.cif |
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