Information card for entry 4305568

Structure parameters

• Chemical name: [N-methyl-N,N',N'-tris(2-pyridylmethylethane-1,2-diamine MnCl] (PF6)
• Formula: C21 H25 Cl F6 Mn N5 P
• Calculated formula: C21 H25 Cl F6 Mn N5 P
• SMILES: F[P]([F-])(F)(F)(F)F.c1cccc2[n]1[Mn]134(Cl)[N](Cc5[n]3cccc5)(CC[N]1(C)Cc1[n]4cccc1)C2
• 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: 7.7305 ± 0.0004 Å
• b: 17.8372 ± 0.0012 Å
• c: 18.2266 ± 0.0012 Å
• α: 90°
• β: 96.893 ± 0.002°
• γ: 90°
• Cell volume: 2495.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No