Information card for entry 7241780

Structure parameters

• Formula: C32 H28 Cu2 I4 O10
• Calculated formula: C32 H28 Cu2 I4 O10
• Title of publication: Systematic screening for k type phase transitions ‒ general approach and positive example for a binuclear Cu(ii) paddlewheel structure
• Authors of publication: Strothmann, Robert; van Terwingen, Steven; Kalf, Irmgard; Englert, Ulli
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 4
• Pages of publication: 841 - 849
• a: 6.608 ± 0.002 Å
• b: 11.633 ± 0.003 Å
• c: 13.025 ± 0.005 Å
• α: 91.803 ± 0.008°
• β: 104.018 ± 0.006°
• γ: 99.843 ± 0.017°
• Cell volume: 954.3 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No