Information card for entry 7209144

Structure parameters

• Formula: C37 H61 Cu7 I7 N3 O S3
• Calculated formula: C37 H61 Cu7 I7 N3 O S3
• SMILES: [Cu]1234[Cu]56([I]1)[I]2[Cu]1278[Cu]9%10%11([Cu]%12([I]9)([I]2%10)[S]6(CCc2[n]%12cccc2)C(C)(C)C)[I]58[Cu]251([Cu]1([I]2)([I]75)[S]%11(CCc2[n]1cccc2)C(C)(C)C)[S]3(CCc1[n]4cccc1)C(C)(C)C.CCOCC
• Title of publication: Novel heptanuclear copper(i) iodide cluster with a pinwheel shape
• Authors of publication: Cheon, Sanghun; Kim, Tae Ho; Jeon, Youngeun; Kim, Jineun; Park, Ki-Min
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 451
• a: 13.7721 ± 0.0006 Å
• b: 14.5307 ± 0.0007 Å
• c: 16.5618 ± 0.0008 Å
• α: 104.374 ± 0.001°
• β: 110.692 ± 0.001°
• γ: 103.503 ± 0.001°
• Cell volume: 2808.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No