Information card for entry 4305569

Structure parameters

• Chemical name: [N-methyl-N,N',N'-tris(2-pyridylmethylpropane-1,3-diamine) Mn H2O] (BPh4)2
• Formula: C70 H69 B2 Mn N5 O
• Calculated formula: C70 H67 B2 Mn N5 O
• SMILES: [Mn]1234([OH2])[N](Cc5[n]2cccc5)(C)CCC[N]1(Cc1[n]3cccc1)Cc1[n]4cccc1.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: 15.665 ± 0.003 Å
• b: 17.325 ± 0.004 Å
• c: 21.128 ± 0.004 Å
• α: 90°
• β: 93.04 ± 0.03°
• γ: 90°
• Cell volume: 5726 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.3006
• Residual factor for significantly intense reflections: 0.1154
• Weighted residual factors for significantly intense reflections: 0.2474
• Weighted residual factors for all reflections included in the refinement: 0.3456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No