Information card for entry 7030442

Structure parameters

• Formula: C53 H52 B Fe N5 O2
• Calculated formula: C53 H52 B Fe N5 O2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1c2cccc[n]2[Fe]234([N]1(Cc1cccc[n]21)CC[N]3(Cc1cccc[n]41)Cc1ccccc1)OC(=O)C
• Title of publication: Reinvestigation of the formation of a mononuclear Fe(III) hydroperoxido complex using high pressure kinetics.
• Authors of publication: Nebe, Thomas; Beitat, Alexander; Würtele, Christian; Dücker-Benfer, Carlos; van Eldik, Rudi; McKenzie, Christine J.; Schindler, Siegfried
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 33
• Pages of publication: 7768 - 7773
• a: 13.243 ± 0.003 Å
• b: 13.507 ± 0.003 Å
• c: 13.992 ± 0.003 Å
• α: 96.03 ± 0.03°
• β: 114.15 ± 0.03°
• γ: 101.42 ± 0.03°
• Cell volume: 2189.6 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1079
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No