Information card for entry 7025118

Structure parameters

• Formula: C72 H45 F12 Fe2 N13 O12 S4
• Calculated formula: C72 H45 F12 Fe2 N13 O12 S4
• Title of publication: Structural diversity in manganese, iron and cobalt complexes of the ditopic 1,2-bis(2,2'-bipyridyl-6-yl)ethyne ligand and observation of epoxidation and catalase activity of manganese compounds.
• Authors of publication: Madhu, Vedichi; Ekambaram, Balaraman; Shimon, Linda J. W.; Diskin, Yael; Leitus, Gregory; Neumann, Ronny
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7266 - 7275
• a: 17.2541 ± 0.0007 Å
• b: 10.5472 ± 0.0005 Å
• c: 23.849 ± 0.0008 Å
• α: 90°
• β: 124.434 ± 0.002°
• γ: 90°
• Cell volume: 3579.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No