Information card for entry 7241779

Structure parameters

• Formula: C32 H28 Cu2 I4 O10
• Calculated formula: C32 H28 Cu2 I4 O10
• SMILES: [Cu]1234([Cu]([O]=C(O1)c1ccc(I)cc1)(OC(=[O]2)c1ccc(I)cc1)([O]=C(O3)c1ccc(I)cc1)(OC(=[O]4)c1ccc(I)cc1)[OH]CC)[OH]CC
• 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: 12.2327 ± 0.0007 Å
• b: 13.0214 ± 0.0007 Å
• c: 13.0009 ± 0.0007 Å
• α: 74.4145 ± 0.0018°
• β: 68.2545 ± 0.0017°
• γ: 87.4839 ± 0.0018°
• Cell volume: 1849.19 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1059
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No