Information card for entry 7209660

Structure parameters

• Formula: C42 H28 Cl4 Cu2 I4 N4 O8
• Calculated formula: C42 H28 Cl4 Cu2 I4 N4 O8
• SMILES: c1(cc(ccc1)I)C1=[O][Cu]234([n]5cc(ccc5)C#N)[O]=C(c5cc(ccc5)I)O[Cu]3(O1)([O]=C(c1cc(ccc1)I)O2)([n]1cc(ccc1)C#N)[O]=C(c1cc(ccc1)I)O4.C(Cl)Cl.C(Cl)Cl
• 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: 11.2066 ± 0.0003 Å
• b: 17.1224 ± 0.0004 Å
• c: 12.7046 ± 0.0003 Å
• α: 90°
• β: 96.758 ± 0.002°
• γ: 90°
• Cell volume: 2420.87 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No