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Information card for entry 4501237
Preview
| Coordinates | 4501237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H29 Cl2 N O3 Ru |
|---|---|
| Calculated formula | C21 H29 Cl2 N O3 Ru |
| SMILES | [Ru]12345(Cl)(Cl)([NH2]c6ccc(cc6)/C=C/C(=O)O)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.OCC |
| Title of publication | Hydrogen Bond Optimization via Molecular Design for the Fabrication of Crystalline Organometallic Wheel-and-Axle Compounds Based on Half-Sandwich Ru(II) Units |
| Authors of publication | Bacchi, Alessia; Cantoni, Giulia; Granelli, Matteo; Mazza, Simona; Pelagatti, Paolo; Rispoli, Gabriele |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 5039 |
| a | 9.99 ± 0.01 Å |
| b | 21.22 ± 0.03 Å |
| c | 11.34 ± 0.02 Å |
| α | 90° |
| β | 107.72 ± 0.02° |
| γ | 90° |
| Cell volume | 2290 ± 6 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 | 0.0997 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1993 |
| Weighted residual factors for all reflections included in the refinement | 0.2206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179543 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12. |
4501237.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501237.cif |
| 34824 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501235, 4501236, 4501237, 4501238, 4501239, 4501240, 4501241 via cif-deposit CGI script. |
4501237.cif |
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Users of the data should acknowledge the original authors of the
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