Information card for entry 4132330

Structure parameters

• Formula: C108 H68 Fe2 N12 O6
• Calculated formula: C108 H68 Fe2 N12 O6
• SMILES: c12=C(c3[n]4c(=C5c6n7c(C(=c8[n]9c(C(=c(cc1)n2[Fe]479(C#[O])[NH2]CCNc1c(C2=c4[n]7c(C(=c9ccc%10=C(c%11ccc%12=C(c%13n(c2cc%13)[Fe]7([n]%11%12)(n9%10)([NH2]CCNc2c5cccc2)C#[O])c2ccccc2)c2ccccc2)c2ccccc2)cc4)cccc1)c1ccccc1)cc8)c1ccccc1)cc6)cc3)c1ccccc1.C1CCCO1.C1CCCO1.CO.C1CCCO1.CO
• 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: 18.382 ± 0.017 Å
• b: 11.34 ± 0.01 Å
• c: 23.79 ± 0.02 Å
• α: 90°
• β: 111.405 ± 0.012°
• γ: 90°
• Cell volume: 4617 ± 7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.382
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.734
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No