Information card for entry 7706202

Structure parameters

• Formula: C40 H42 B Fe N7 O
• Calculated formula: C40 H42 B Fe N7 O
• SMILES: [Fe]123([NH2]c4cc(C(C)(C)C)ccc4O1)[n]1n([BH](n4[n]3c(cc4C)c3ccccc3)n3[n]2c(cc3C)c2ccccc2)c(cc1c1ccccc1)C
• 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: 20.8513 ± 0.0014 Å
• b: 12.2568 ± 0.0008 Å
• c: 29.446 ± 0.002 Å
• α: 90°
• β: 104.877 ± 0.002°
• γ: 90°
• Cell volume: 7273.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No