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Information card for entry 7202832
Preview
| Coordinates | 7202832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H14 F4 I2 N2 O4 |
|---|---|
| Calculated formula | C20 H14 F4 I2 N2 O4 |
| SMILES | c1(ccncc1)C(=O)OC.c1(c(F)c(c(c(c1F)F)I)F)I.c1(ccncc1)C(=O)OC |
| Title of publication | Solution stoichiometry determines crystal stoichiometry in halogen-bonded supramolecular complexes |
| Authors of publication | Russo, Luca; Biella, Serena; Lahtinen, Manu; Liantonio, Rosalba; Metrangolo, Pierangelo; Resnati, Giuseppe; Rissanen, Kari |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 341 |
| a | 4.1581 ± 0.0004 Å |
| b | 10.7974 ± 0.0008 Å |
| c | 12.7958 ± 0.0019 Å |
| α | 91.102 ± 0.011° |
| β | 97.913 ± 0.012° |
| γ | 90.912 ± 0.008° |
| Cell volume | 568.81 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.022 |
| Residual factor for significantly intense reflections | 0.0163 |
| Weighted residual factors for significantly intense reflections | 0.0365 |
| Weighted residual factors for all reflections included in the refinement | 0.0404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
| 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. |
7202832.cif |
| 180359 | 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 7/20/28. |
7202832.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202832.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202832.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202832.cif |
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