Information card for entry 4133417

Structure parameters

• Formula: C94 H71 Cl2 Mn4 N6 O13 P3
• Calculated formula: C94 H71 Cl2 Mn4 N6 O13 P3
• SMILES: [Mn]12345[O]=P(O[Mn]6789[O]1[Mn]1%10%11([O]6[Mn]6([O]=P(O2)(c2ccccc2)c2ccccc2)(OC(c2c(c%12cc(c%13c(C(O1)(c1[n]%11cccc1)c1ncccc1)cccc%13)cc(c1ccccc1C(O8)(c1[n]9cccc1)c1ncccc1)c%12)cccc2)(c1[n]6cccc1)c1ncccc1)([O]37)[O]5%10)[O]=P(O4)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• 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: 14.2765 ± 0.001 Å
• b: 14.3034 ± 0.0008 Å
• c: 23.7048 ± 0.0018 Å
• α: 72.614 ± 0.002°
• β: 87.529 ± 0.002°
• γ: 67.645 ± 0.002°
• Cell volume: 4258.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No