Information card for entry 7702498

Structure parameters

• Chemical name: (Tetrachlorocatecholato-O,O')-(((2-benzimidazol-2-yl)methyl)bis ((2-pyridyl)methyl)amine)-iron(III) perchlorate acetone solvate
• Formula: C29 H25 Cl5 Fe N5 O7
• Calculated formula: C29 H25 Cl5 Fe N5 O7
• Title of publication: The systematic influence of tripodal ligands on the catechol cleaving activity of iron(III) containing model compounds for catechol 1,2-dioxygenases †
• Authors of publication: Pascaly, Matthias; Duda, Mark; Schweppe, Florian; Zurlinden, Kristin; Müller, Felizitas K.; Krebs, Bernt
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 6
• Pages of publication: 828
• a: 8.512 ± 0.002 Å
• b: 9.754 ± 0.002 Å
• c: 19.977 ± 0.004 Å
• α: 88.17 ± 0.03°
• β: 82.94 ± 0.03°
• γ: 88.38 ± 0.03°
• Cell volume: 1644.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No