Information card for entry 7201847

Structure parameters

• Formula: C39 H36 Cu2 I2 N4 S6
• Calculated formula: C39 H28 Cu2 I2 N4 S6
• Title of publication: Solvent-dependent copper(i) conformational supramolecular pseudo-polymorphs based on a flexible thioether ligand
• Authors of publication: Peng, Rong; Deng, Shi-Ren; Li, Mian; Li, Dan; Li, Zao-Ying
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 590
• a: 10.0063 ± 0.0006 Å
• b: 14.6856 ± 0.0008 Å
• c: 15.2104 ± 0.0009 Å
• α: 88.738 ± 0.001°
• β: 80.324 ± 0.001°
• γ: 81.463 ± 0.001°
• Cell volume: 2178.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No