Information card for entry 4107617

Structure parameters

• Common name: [Mn(PaPy~2~Q)(OH)]ClO~4~ . CH~3~CN
• Chemical name: hydroxo(N,N-bis(2-pyridylmethyl)amine-N-ethyl-2-quinoline-2- carboxamido)manganese(III) perchlorate acetonitrile solvate
• Formula: C26 H26 Cl Mn N6 O6
• Calculated formula: C26 H26 Cl Mn N6 O6
• SMILES: [Mn]1234(O)[n]5c6ccccc6ccc5C(=O)N1CC[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Near-Infrared Light Activated Release of Nitric Oxide from Designed Photoactive Manganese Nitrosyls: Strategy, Design, and Potential as NO Donors
• Authors of publication: Aura A. Eroy-Reveles; Yvonne Leung; Christine M. Beavers; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4447 - 4458
• a: 8.059 ± 0.002 Å
• b: 14.32 ± 0.004 Å
• c: 11.9 ± 0.004 Å
• α: 90°
• β: 105.66 ± 0.03°
• γ: 90°
• Cell volume: 1322.3 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No