Information card for entry 4132331

Structure parameters

• Formula: C64 H53 N5 O2 Zn
• Calculated formula: C64 H53 N5 O2 Zn
• SMILES: c1cccc(c1)CN(Cc1ccccc1)c1ccccc1C1=c2ccc3=C(c4ccccc4)c4ccc5=C(c6ccccc6)c6ccc7C(=c8ccc1[n]8[Zn]([O]=C(C)C)(n23)([n]45)n67)c1ccccc1.C(=O)(C)C
• Title of publication: Rational Design of Mononuclear Iron Porphyrins for Facile and Selective 4e^-/4H⁺ O₂ Reduction: Activation of O-O Bond by 2nd Sphere Hydrogen Bonding.
• Authors of publication: Bhunia, Sarmistha; Rana, Atanu; Roy, Pronay; Martin, Daniel J.; Pegis, Michael L.; Roy, Bijan; Dey, Abhishek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9444 - 9457
• a: 17.481 ± 0.006 Å
• b: 13.53 ± 0.005 Å
• c: 21.851 ± 0.008 Å
• α: 90°
• β: 93.37 ± 0.007°
• γ: 90°
• Cell volume: 5159 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1585
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No