Information card for entry 7117046

Structure parameters

• Formula: C39 H35 B Fe N6 O3
• Calculated formula: C39 H35 B Fe N6 O3
• SMILES: [Fe]123([O]=C(C(=O)O1)Cc1ccccc1)[n]1n([BH](n4[n]3c(c3ccccc3)cc4C)n3[n]2c(c2ccccc2)cc3C)c(C)cc1c1ccccc1
• Title of publication: Dioxygen activation and two consecutive oxidative decarboxylations of phenylpyruvate by nonheme iron(II) complexes: functional models of hydroxymandelate synthase (HMS) and CloR
• Authors of publication: Debobrata Sheet; Shrabanti Bhattacharya; Tapan Kanti Paine
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7681
• a: 11.861 ± 0.002 Å
• b: 22.463 ± 0.004 Å
• c: 25.58 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6815 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No