Information card for entry 1568167

Structure parameters

• Formula: C42 H56 N10
• Calculated formula: C42 H56 N10
• SMILES: n1(ccc(n1)C(C)(C)C)C(n1nc(cc1)C(C)(C)C)c1nc(ccc1)CCc1nc(ccc1)C(n1nc(cc1)C(C)(C)C)n1nc(cc1)C(C)(C)C
• Title of publication: The bridge towards a more stable and active side-on-peroxido (Cu₂^II(µ-η²:η²-O₂)) complex as a tyrosinase model system.
• Authors of publication: Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja
• Journal of publication: Faraday discussions
• Year of publication: 2023
• Journal volume: 244
• Journal issue: 0
• Pages of publication: 134 - 153
• a: 20.621 ± 0.004 Å
• b: 16.428 ± 0.003 Å
• c: 11.715 ± 0.002 Å
• α: 90°
• β: 93.68 ± 0.03°
• γ: 90°
• Cell volume: 3960.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No