Information card for entry 7706201

Structure parameters

• Formula: C65 H60 B Fe N7 O
• Calculated formula: C65 H60 B Fe N7 O
• SMILES: [Fe]123(Oc4c([NH]3c3ccccc3)cc(cc4C(C)(C)C)C(C)(C)C)[n]3n(c(cc3c3ccccc3)c3ccccc3)[BH](n3[n]2c(c2ccccc2)cc3c2ccccc2)n2[n]1c(c1ccccc1)cc2c1ccccc1
• Title of publication: Tuning the stereoelectronic factors of iron(II)-2-aminophenolate complexes for the reaction with dioxygen: oxygenolytic C-C bond cleavage <i>vs</i>. oxidation of complex.
• Authors of publication: Chatterjee, Sayanti; Banerjee, Sridhar; Jana, Rahul Dev; Bhattacharya, Shrabanti; Chakraborty, Biswarup; Jannuzzi, Sergio Augusto Venturinelli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 1901 - 1912
• a: 19.42 Å
• b: 11.68 Å
• c: 23.943 Å
• α: 90°
• β: 95.5°
• γ: 90°
• Cell volume: 5405.88 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No