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Information card for entry 7218323
Preview
| Coordinates | 7218323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | DW-8-7 (3-pyridyl)-CONH-(CH2)6-NHCO-(3-pyridyl), I-(CF2)2-I |
|---|---|
| Formula | C20 H22 F4 I2 N4 O2 |
| Calculated formula | C20 H22 F4 I2 N4 O2 |
| SMILES | c1c(C(=O)NCCCCCCNC(=O)c2cnccc2)cccn1.C(F)(F)(I)C(I)(F)F |
| Title of publication | Halogen-bond driven co-crystallization of potential anti-cancer compounds: a structural study |
| Authors of publication | Aakeröy, Christer B.; Welideniya, Dhanushi; Desper, John; Moore, Curtis |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 44 |
| Pages of publication | 10203 |
| a | 5.0593 ± 0.0007 Å |
| b | 5.0774 ± 0.0007 Å |
| c | 22.229 ± 0.003 Å |
| α | 94.513 ± 0.005° |
| β | 91.986 ± 0.004° |
| γ | 91.522 ± 0.004° |
| Cell volume | 568.66 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0259 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180514 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83. |
7218323.cif |
| 126354 | 2014-11-06 | cif/ Updating files of 7218320, 7218321, 7218322, 7218323, 7218324, 7218325, 7218326, 7218327, 7218328, 7218329, 7218330, 7218331, 7218332 Original log message: Adding full bibliography for 7218320--7218332.cif. |
7218323.cif |
| 124533 | 2014-10-04 | cif/ Adding structures of 7218320, 7218321, 7218322, 7218323, 7218324, 7218325, 7218326, 7218327, 7218328, 7218329, 7218330, 7218331, 7218332 via cif-deposit CGI script. |
7218323.cif |
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Users of the data should acknowledge the original authors of the
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