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Information card for entry 4501235
Preview
| Coordinates | 4501235.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H21 Cl2 N O2 Ru |
|---|---|
| Calculated formula | C17 H21 Cl2 N O2 Ru |
| SMILES | [Ru]12345(Cl)(Cl)([NH2]c6ccc(C(=O)O)cc6)[c]6([cH]1[cH]4[c]2([cH]5[cH]36)C(C)C)C |
| 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 | 7.745 ± 0.003 Å |
| b | 9.175 ± 0.004 Å |
| c | 14.9 ± 0.007 Å |
| α | 88.982 ± 0.004° |
| β | 77.227 ± 0.005° |
| γ | 70.695 ± 0.004° |
| Cell volume | 972.8 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| 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. |
4501235.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501235.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. |
4501235.cif |
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Users of the data should acknowledge the original authors of the
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