Information card for entry 4344442

Structure parameters

• Formula: C51 H43 B Fe N6 O2
• Calculated formula: C51 H43 B Fe N6 O2
• SMILES: [Fe]123([O]=C4CCCCC4O1)[n]1n(c(cc1c1ccccc1)c1ccccc1)[BH](n1c(c4ccccc4)cc(c4ccccc4)[n]21)n1c(c2ccccc2)cc(c2ccccc2)[n]31
• Title of publication: Aliphatic C-C Bond Cleavage of α-Hydroxy Ketones by Non-Heme Iron(II) Complexes: Mechanistic Insight into the Reaction Catalyzed by 2,4'-Dihydroxyacetophenone Dioxygenase.
• Authors of publication: Rahaman, Rubina; Paria, Sayantan; Paine, Tapan Kanti
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 10576 - 10586
• a: 14.4853 ± 0.0007 Å
• b: 19.0581 ± 0.0009 Å
• c: 16.9739 ± 0.0008 Å
• α: 90°
• β: 111.307 ± 0.002°
• γ: 90°
• Cell volume: 4365.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No