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Information card for entry 4305570
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4305570.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [N-methyl-N,N',N'-tris(2-pyridylmethylpropane-1,3-diamine) Mn Cl] (PF6)2 |
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Formula | C46 H57 Cl2 F12 Mn2 N11 P2 |
Calculated formula | C46 H57 Cl2 F12 Mn2 N11 P2 |
SMILES | [Mn]1234(Cl)[n]5c(C[N]2(Cc2[n]3cccc2)CCC[N]4(Cc2[n]1cccc2)C)cccc5.[P](F)(F)(F)(F)(F)[F-].C(#N)C |
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 | 16.6295 ± 0.0003 Å |
b | 17.0758 ± 0.0004 Å |
c | 18.9529 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5381.9 ± 0.2 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0468 |
Residual factor for significantly intense reflections | 0.0351 |
Weighted residual factors for significantly intense reflections | 0.0849 |
Weighted residual factors for all reflections included in the refinement | 0.0923 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4305570.html
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structural data.