Information card for entry 7209664

Structure parameters

• Formula: C40 H28 Cu2 I4 N4 O10
• Calculated formula: C40 H28 Cu2 I4 N4 O10
• 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: 14.5424 ± 0.0003 Å
• b: 16.5333 ± 0.0004 Å
• c: 18.3008 ± 0.0003 Å
• α: 90°
• β: 98.676 ± 0.001°
• γ: 90°
• Cell volume: 4349.78 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No