Information card for entry 7209661

Structure parameters

• Formula: C40 H24 Cu2 I4 N4 O8
• Calculated formula: C40 H24 Cu2 I4 N4 O8
• SMILES: c1ccc(cc1I)C1=[O][Cu]234([O]=C(c5cc(ccc5)I)O[Cu]2(O1)([n]1ccc(cc1)C#N)([O]=C(c1cc(ccc1)I)O4)[O]=C(c1cc(ccc1)I)O3)[n]1ccc(cc1)C#N
• 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: 9.765 ± 0.0009 Å
• b: 9.9384 ± 0.0008 Å
• c: 11.6831 ± 0.001 Å
• α: 73.381 ± 0.005°
• β: 80.448 ± 0.005°
• γ: 84.369 ± 0.005°
• Cell volume: 1069.86 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0509
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No