Information card for entry 7134945

Structure parameters

• Formula: C42 H45 Cu F6 N7 Ni O9 S2
• Calculated formula: C42 H45 Cu F6 N7 Ni O9 S2
• Title of publication: Synthesis and electronic structure elucidation of bioinspired heterobimetallic nickel complexes.
• Authors of publication: Patterson, Claire R.; Oyala, Paul H.; Buss, Joshua A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 66
• Pages of publication: 12345 - 12348
• a: 13.3133 ± 0.0001 Å
• b: 21.6731 ± 0.0001 Å
• c: 16.4955 ± 0.0001 Å
• α: 90°
• β: 96.1 ± 0.001°
• γ: 90°
• Cell volume: 4732.67 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No