Information card for entry 7004606

Structure parameters

• Formula: C36 H60 F12 Mn2 N6 O5 P2
• Calculated formula: C32 H52 F12 Mn2 N6 O5 P2
• SMILES: [Mn]1234(O[Mn]56([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)[N]1(C)CC[N]5(C)CC[N]6(C)CC1)[N]1(C)CC[N]3(C)CC[N]4(C)CC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The role of salicylic acid, l-ascorbic acid and oxalic acid in promoting the oxidation of alkenes with H2O2 catalysed by [MnIV2(O)3(tmtacn)2]2+
• Authors of publication: de Boer, Johannes W.; Alsters, Paul L.; Meetsma, Auke; Hage, Ronald; Browne, Wesley R.; Feringa, Ben L.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 44
• Pages of publication: 6283 - 6295
• a: 11.4974 ± 0.0005 Å
• b: 13.743 ± 0.0006 Å
• c: 16.3508 ± 0.0007 Å
• α: 76.826 ± 0.001°
• β: 76.09 ± 0.001°
• γ: 69.359 ± 0.001°
• Cell volume: 2317.49 ± 0.17 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0414
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No