Information card for entry 4132329

Structure parameters

• Formula: C50 H34 N6 O Zn
• Calculated formula: C50 H34 N6 O Zn
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Zn]([n]34)(n56)([n]78)[OH2])c1ccccc1)c1ccccc1NCc1ncccc1)c1ccccc1)c1ccccc1
• 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: 10.718 ± 0.005 Å
• b: 11.09 ± 0.005 Å
• c: 11.966 ± 0.005 Å
• α: 109.125 ± 0.005°
• β: 106.64 ± 0.005°
• γ: 108.575 ± 0.005°
• Cell volume: 1146.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1991
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No