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Information card for entry 7201944
Preview
| Coordinates | 7201944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H13 Cl2 N5 O4 |
|---|---|
| Calculated formula | C23 H13 Cl2 N5 O4 |
| SMILES | C(=c1ccc[nH+]1)(c1ccc[nH]1)c1ccc(cc1)N(=O)=O.c1(c(c(c(c(c1Cl)[O-])C#N)C#N)O)Cl |
| Title of publication | Conformational flexibility of dipyrromethenes: supramolecular assemblies with hydroquinones |
| Authors of publication | Shin, Ji-Young; Patrick, Brian O.; Dolphin, David |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 960 |
| a | 10.508 ± 0.002 Å |
| b | 19.587 ± 0.003 Å |
| c | 11.039 ± 0.002 Å |
| α | 90° |
| β | 107.97 ± 0.01° |
| γ | 90° |
| Cell volume | 2161.2 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0756 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7201944.cif |
| 180350 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/19. |
7201944.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201944.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201944.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201944.cif |
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Users of the data should acknowledge the original authors of the
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