Information card for entry 7209659

Structure parameters

• Formula: C40 H32 Cu2 I4 N4 O8
• Calculated formula: C40 H32 Cu2 I4 N4 O8
• SMILES: Ic1cc(ccc1)C1=[O][Cu]234([n]5cc(C)nc(c5)C)[O]=C(c5cc(ccc5)I)O[Cu]2(O1)([n]1cc(C)nc(c1)C)([O]=C(c1cc(ccc1)I)O4)[O]=C(c1cc(ccc1)I)O3
• 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: 10.445 ± 0.0011 Å
• b: 10.5713 ± 0.0011 Å
• c: 12.0695 ± 0.0012 Å
• α: 64.728 ± 0.006°
• β: 82.156 ± 0.007°
• γ: 67.008 ± 0.006°
• Cell volume: 1108.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No