Information card for entry 4338154

Structure parameters

• Formula: C61 H95 Cl Cu3 K N6 O4
• Calculated formula: C61 H95 Cl Cu3 K N6 O4
• SMILES: [Cu]12[N](=C(C=C(N13)C)C)Cc1c(c4C[N]5=C(C=C(N6[Cu]5[Cl]2[Cu]2N(C(=CC(=[N]2Cc(c4CC)c1CC)C)C)Cc1c(c(C6)c(c(C3)c1CC)CC)CC)C)C)CC.[K]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Modeling biological copper clusters: synthesis of a tricopper complex, and its chloride- and sulfide-bridged congeners.
• Authors of publication: Di Francesco, Gianna N.; Gaillard, Aleth; Ghiviriga, Ion; Abboud, Khalil A.; Murray, Leslie J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4647 - 4654
• a: 23.4 ± 0.002 Å
• b: 13.757 ± 0.0013 Å
• c: 18.4689 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5945.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No