Information card for entry 7241782

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: 6.5859 ± 0.0003 Å
• b: 11.5949 ± 0.0005 Å
• c: 13.0118 ± 0.0006 Å
• α: 91.61 ± 0.002°
• β: 103.887 ± 0.002°
• γ: 99.737 ± 0.002°
• Cell volume: 948.23 ± 0.07 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No