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Information card for entry 7029722
Preview
| Coordinates | 7029722.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H50 Cl6 Cr N3 O13 |
|---|---|
| Calculated formula | C36 H48 Cl6 Cr N3 O13 |
| SMILES | [Cr]123(OC4=C(Cl)C(=O)C(=O)C(=C4O1)Cl)(OC1=C(Cl)C(=O)C(=O)C(=C1O3)Cl)OC1=C(Cl)C(=O)C(=O)C(=C1O2)Cl.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.O |
| Title of publication | Halogen-bonding in a new family of tris(haloanilato)metallate(iii) magnetic molecular building blocks. |
| Authors of publication | Atzori, Matteo; Artizzu, Flavia; Sessini, Elisa; Marchiò, Luciano; Loche, Danilo; Serpe, Angela; Deplano, Paola; Concas, Giorgio; Pop, Flavia; Avarvari, Narcis; Laura Mercuri, Maria |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 19 |
| Pages of publication | 7006 - 7019 |
| a | 16.154 ± 0.003 Å |
| b | 10.575 ± 0.002 Å |
| c | 26.682 ± 0.004 Å |
| α | 90° |
| β | 92.092 ± 0.003° |
| γ | 90° |
| Cell volume | 4555 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.2011 |
| Residual factor for significantly intense reflections | 0.0834 |
| Weighted residual factors for significantly intense reflections | 0.1515 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180003 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/97. |
7029722.cif |
| 111186 | 2014-04-21 | cif/ Updating files of 7029722 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-12899/cifs/7029722.cif. |
7029722.cif |
| 109538 | 2014-04-16 | cif/ Adding structures of 7029721, 7029722, 7029723, 7029724 via cif-deposit CGI script. |
7029722.cif |
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