Information card for entry 4319462

Structure parameters

• Common name: [Mn2(BPMAN)(PhCyCOO)2](OTf)2
• Formula: C62 H62 F6 Mn2 N8 O10 S2
• Calculated formula: C62 H62 F6 Mn2 N8 O10 S2
• SMILES: [Mn]12345[O]=C(O[Mn]678([O]=C(O1)C1(c9ccccc9)CCCCC1)[n]1c(ccc9ccc([n]2c19)C[N]3(Cc1[n]4cccc1)Cc1[n]5cccc1)C[N]6(Cc1[n]7cccc1)Cc1[n]8cccc1)C1(c2ccccc2)CCCCC1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and Electrochemical Studies of Diiron Complexes of 1,8-Naphthyridine-Based Dinucleating Ligands to Model Features of the Active Sites of Non-Heme Diiron Enzymes
• Authors of publication: Chuan He; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1414 - 1420
• a: 13.559 ± 0.0004 Å
• b: 14.6503 ± 0.0004 Å
• c: 18.3921 ± 0.0006 Å
• α: 82.069 ± 0.001°
• β: 70.074 ± 0.001°
• γ: 64.637 ± 0.001°
• Cell volume: 3103.54 ± 0.16 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 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: 0.0877
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No