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Information card for entry 4512714
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| Coordinates | 4512714.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | <i>cis</i>Diiodidobis(8-aminoquinoline-κ^2^<i>N,N'</i>) cadmium(II) |
|---|---|
| Formula | C18 H16 Cd I2 N4 |
| Calculated formula | C18 H16 Cd I2 N4 |
| SMILES | c1ccc2cccc3c2[n]1[Cd]1(I)(I)([n]2cccc4cccc(c24)[NH2]1)[NH2]3 |
| Title of publication | Rationalization of Noncovalent Interactions within Six New MII/8-Aminoquinoline Supramolecular Complexes (MII= Mn, Cu, and Cd): A Combined Experimental and Theoretical DFT Study |
| Authors of publication | Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Bolouri, Zahra; Rahmati, Zahra; Esmaeilzadeh, Atefeh; Hassanpoor, Azam; Bauza, Antonio; Ballester, Pablo; Barceló-Oliver, Miquel; Mague, Joel T.; Notash, Behrouz; Frontera, Antonio |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1351 |
| a | 15.5077 ± 0.0011 Å |
| b | 7.3367 ± 0.0004 Å |
| c | 16.5357 ± 0.001 Å |
| α | 90° |
| β | 95.938 ± 0.0016° |
| γ | 90° |
| Cell volume | 1871.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179675 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27. |
4512714.cif |
| 134751 | 2015-04-04 | cif/ Updating files of 4512714, 4512715, 4512716, 4512717, 4512718, 4512719 Original log message: Adding full bibliography for 4512714--4512719.cif. |
4512714.cif |
| 131786 | 2015-02-13 | cif/ Adding structures of 4512714 via cif-deposit CGI script. |
4512714.cif |
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