Information card for entry 7049566

Structure parameters

• Formula: C56 H43 F12 Fe2 N9 O4 P2 S
• Calculated formula: C56 H43 F12 Fe2 N9 O4 P2 S
• Title of publication: Aerobic oxygenation catalyzed by first row transition metal complexes coordinated by tetradentate mono-carbon bridged bis-phenanthroline ligands: intra- versus intermolecular carbon-hydrogen bond activation.
• Authors of publication: Shen, Kaiji; Diskin-Posner, Yael; Shimon, Linda J. W.; Leitus, Gregory; Carmieli, Raanan; Neumann, Ronny
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 6396 - 6407
• a: 13.5658 ± 0.0001 Å
• b: 14.0483 ± 0.0001 Å
• c: 14.1414 ± 0.0001 Å
• α: 83.802 ± 0.001°
• β: 84.964 ± 0.001°
• γ: 82.54 ± 0.001°
• Cell volume: 2649.14 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No