Information card for entry 7209662

Structure parameters

• Formula: C32 H32 Cu2 I4 O12
• Calculated formula: C32 H32 Cu2 I4 O12
• SMILES: Ic1cc(C2=[O][Cu]345([Cu]([OH]C)([O]=C(O5)c5cc(I)ccc5)([O]=C(O4)c4cc(I)ccc4)(OC(=[O]3)c3cc(I)ccc3)O2)[OH]C)ccc1.OC.OC
• Title of publication: Coordination chemistry meets halogen bonding and hydrogen bonding: building networks from 3-iodobenzoate paddlewheel units [Cu2(3-Ibz)4(L)2]
• Authors of publication: Smart, Paul; Bejarano-Villafuerte, Ángela; Brammer, Lee
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3151
• a: 41.924 ± 0.007 Å
• b: 8.2952 ± 0.0014 Å
• c: 22.541 ± 0.004 Å
• α: 90°
• β: 90.592 ± 0.003°
• γ: 90°
• Cell volume: 7839 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No