Information card for entry 1547488

Structure parameters

• Formula: C72 H65 F9 Mn3 N6 O21 S3 Y
• Calculated formula: C72 H65 F9 Mn3 N6 O21 S3 Y
• SMILES: [Y]1234([O](CC[O]1C)C)([O]=C(O[Mn]1567[O]8[Mn]9%10%11([O]%12[Mn]%13%14([O]1C(c1c(c%15cc(cc(c%15)c%15c(cccc%15)C%12(c%12[n]%10cccc%12)c%10[n]%13cccc%10)c%10c(C8(c8cccc[n]78)c7[n]%11cccc7)cccc%10)cccc1)(c1[n]6cccc1)c1cccc[n]%141)([O]259)OC(=[O]4)C)[OH]3)C)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.CCOCC
• Title of publication: Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters
• Authors of publication: Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 293 - 299
• a: 14.7253 ± 0.0017 Å
• b: 25.28 ± 0.003 Å
• c: 23.717 ± 0.003 Å
• α: 90°
• β: 102.212 ± 0.006°
• γ: 90°
• Cell volume: 8629 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No