Information card for entry 4133421

Structure parameters

• Formula: C77 H65 F6 Mn4 N8 O15 S
• Calculated formula: C77 H65 F6 Mn4 N8 O15 S
• SMILES: [Mn]12345[O]6[Mn]789%10OC(c%11[n]%10cccc%11)(c%10c(cccc%10)c%10cc(cc(c%11c(C%12(O[Mn]%13%146([O]7[Mn]6([O]28)([O]3%14)([N](=C(O9)C)CCC[N]6=C(O%13)C)[O]=C(O4)c2ccc(cc2)C(F)(F)F)[n]2ccccc%122)c2ncccc2)cccc%11)c%10)c2c(C(O1)(c1ncccc1)c1[n]5cccc1)cccc2)c1ncccc1.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
• Title of publication: Tetranuclear [Mn^IIIMn₃^IVO₄] Complexes as Spectroscopic Models of the S₂ State of the Oxygen Evolving Complex in Photosystem II.
• Authors of publication: Lee, Heui Beom; Shiau, Angela A.; Oyala, Paul H.; Marchiori, David A.; Gul, Sheraz; Chatterjee, Ruchira; Yano, Junko; Britt, R. David; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 49
• Pages of publication: 17175 - 17187
• a: 41.9795 ± 0.0015 Å
• b: 15.5642 ± 0.0008 Å
• c: 26.7105 ± 0.0008 Å
• α: 90°
• β: 122.423 ± 0.001°
• γ: 90°
• Cell volume: 14731.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2334
• Weighted residual factors for all reflections included in the refinement: 0.2585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No