Information card for entry 2021953

Structure parameters

• Common name: [Mn(PaPy3)(NO)](ClO4).2(CH3CN)
• Chemical name: (<i>N</i>-{2-[Bis(pyridin-2-ylmethyl)amino]ethyl}pyridine-2-carboxamidato)(nitric oxide)manganese perchlorate acetonitrile disolvate
• Formula: C24 H26 Cl Mn N8 O6
• Calculated formula: C24 H26 Cl Mn N8 O6
• SMILES: [Mn]1234(N=O)[n]5ccccc5C(=O)N1CC[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1.N#CC.N#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Bond length of perchlorate at different temperatures: X-ray and neutron comparison
• Authors of publication: Olmstead, Marilyn M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 8.3188 ± 0.0004 Å
• b: 14.1117 ± 0.0006 Å
• c: 11.6994 ± 0.0005 Å
• α: 90°
• β: 98.3222 ± 0.0007°
• γ: 90°
• Cell volume: 1358.96 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes