Information card for entry 4318802

Structure parameters

• Common name: 02127
• Chemical name: LCuPy
• Formula: C34 H46 Cu N3
• Calculated formula: C34 H46 Cu N3
• SMILES: CC1=CC(=[N]([Cu](N1c1c(cccc1C(C)C)C(C)C)[n]1ccccc1)c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Toward Synthetic Analogues of Linked Redox and Catalytic Multimetal Sites in Proteins: A Model of the Histidine-Cysteine Bridged Dicopper Array
• Authors of publication: Way-Zen Lee; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5656 - 5658
• a: 10.5191 ± 0.0006 Å
• b: 10.5191 ± 0.0006 Å
• c: 28.825 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3189.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No