Information card for entry 4312811

Structure parameters

• Formula: C39 H34 Cl2 Cu2 I2 N2 O4
• Calculated formula: C39 H34 Cl2 Cu2 I2 N2 O4
• SMILES: [I]1[Cu]234[I][Cu]512[O]=C(c1c2[n]5cc(C#Cc5c(C#Cc6c[n]4c4c(c6)cccc4C(=[O]3)OCC)cc(c(c5)CC)CC)cc2ccc1)OCC.ClCCl
• Title of publication: Modeling the Syn Disposition of Nitrogen Donors at the Active Sites of Carboxylate-Bridged Diiron Enzymes. Enforcing Dinuclearity and Kinetic Stability with a 1,2-Diethynylbenzene-Based Ligand
• Authors of publication: Jane Kuzelka; Joshua R. Farrell; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8652 - 8662
• a: 10.35 ± 0.0014 Å
• b: 10.8966 ± 0.0014 Å
• c: 18.096 ± 0.002 Å
• α: 74.963 ± 0.003°
• β: 75.616 ± 0.002°
• γ: 84.693 ± 0.003°
• Cell volume: 1908.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No