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Information card for entry 4305567
Preview
| Coordinates | 4305567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [N-methyl-N,N',N'-tris(2-pyridylmethylethane-1,2-diamine Mn H2O] ](BPh4)2 |
|---|---|
| Formula | C69 H65 B2 Mn N5 O |
| Calculated formula | C69 H65 B2 Mn N5 O |
| SMILES | [Mn]1234([N](CC[N]3(Cc3[n]4cccc3)Cc3[n]2cccc3)(C)Cc2[n]1cccc2)[OH2].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Syntheses, X-ray Structures, Solid State High-Field Electron Paramagnetic Resonance, and Density-Functional Theory Investigations on Chloro and Aqua MnII Mononuclear Complexes with Amino-Pyridine Pentadentate Ligands |
| Authors of publication | Christelle Hureau; Sihem Groni; Régis Guillot; Geneviève Blondin; Carole Duboc; Elodie Anxolabéhère-Mallart |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 9238 - 9247 |
| a | 11.887 ± 0.003 Å |
| b | 23.689 ± 0.006 Å |
| c | 23.812 ± 0.007 Å |
| α | 61.958 ± 0.003° |
| β | 84.894 ± 0.003° |
| γ | 85.547 ± 0.003° |
| Cell volume | 5890 ± 3 Å3 |
| Cell temperature | 0 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.157 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for all reflections | 0.1883 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179093 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/55. |
4305567.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305567.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305567.cif |
| 31414 | 2011-12-27 | smi/4 Adding SMILES with tetraphenylborate anion. |
4305567.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4305567.cif |
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