Information card for entry 7241778

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: 6.5823 ± 0.0017 Å
• b: 11.601 ± 0.003 Å
• c: 13.001 ± 0.003 Å
• α: 91.653 ± 0.004°
• β: 103.841 ± 0.004°
• γ: 99.765 ± 0.005°
• Cell volume: 947.5 ± 0.4 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.1069
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No