Information card for entry 4332666

Structure parameters

• Formula: C50 H50 B F4 Mn N2 O3
• Calculated formula: C50 H50 B F4 Mn N2 O3
• SMILES: [Mn]123(Oc4c(cccc4C=[N]2[C@@H]([C@H]([N]3=Cc2c(O1)c(ccc2)c1c(cccc1C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1C)C)[OH2].[B](F)(F)(F)[F-].[Mn]123(Oc4c(cccc4C=[N]2[C@H]([C@@H]([N]3=Cc2c(O1)c(ccc2)c1c(cccc1C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1C)C)[OH2].[B](F)(F)(F)[F-]
• Title of publication: Trigonal-Bipyramidal Geometry Induced by an External Water Ligand in a Sterically Hindered Iron Salen Complex, Related to the Active Site of Protocatechuate 3,4-Dioxygenase
• Authors of publication: Kurahashi, Takuya; Oda, Kenji; Sugimoto, Manabu; Ogura, Takashi; Fujii, Hiroshi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 7709 - 7721
• a: 29.053 ± 0.003 Å
• b: 8.4182 ± 0.0007 Å
• c: 22.86 ± 0.003 Å
• α: 90°
• β: 126.62 ± 0.003°
• γ: 90°
• Cell volume: 4487.4 ± 0.9 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 2.008
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No