Information card for entry 4312154

Structure parameters

• Formula: C37 H50 Cu N2 O2 S2
• Calculated formula: C37 H50 Cu N2 O2 S2
• SMILES: [Cu]1234[S](Cc5[n]4c(ccc5)C[S]1c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C.N#CC
• Title of publication: Snapshots of a Metamorphosing Cu(II) Ground State in a Galactose Oxidase-Inspired Complex
• Authors of publication: Russell C. Pratt; Liviu M. Mirica; T. Daniel P. Stack
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8030 - 8039
• a: 9.331 ± 0.0001 Å
• b: 17.724 ± 0.0003 Å
• c: 22.664 ± 0.0001 Å
• α: 90°
• β: 98.9 ± 0.001°
• γ: 90°
• Cell volume: 3703.1 ± 0.08 ų
• Cell temperature: 131 ± 2 K
• Ambient diffraction temperature: 131 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No