Information card for entry 4126432

Structure parameters

• Formula: C91 H59 Cl Fe N4
• Calculated formula: C91 H59 Cl Fe N4
• SMILES: [Fe]123(Cl)[n]4c5ccc4=C(c4ccc(C(=c6ccc(C(=c7ccc5[n]37)c3c(cc(cc3c3ccccc3)c3ccccc3)c3ccccc3)[n]26)c2c(cc(cc2c2ccccc2)c2ccccc2)c2ccccc2)n14)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Direct Observation of Oxygen Rebound with an Iron-Hydroxide Complex.
• Authors of publication: Zaragoza, Jan Paulo T.; Yosca, Timothy H.; Siegler, Maxime A.; Moënne-Loccoz, Pierre; Green, Michael T.; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.2771 ± 0.0003 Å
• b: 15.7261 ± 0.0005 Å
• c: 21.1824 ± 0.0006 Å
• α: 95.674 ± 0.003°
• β: 104.611 ± 0.002°
• γ: 109.64 ± 0.002°
• Cell volume: 4245.5 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No