Information card for entry 7052654

Structure parameters

• Formula: C12 H26 Cu2 I2 S2
• Calculated formula: C12 H26 Cu2 I2 S2
• Title of publication: Effect of t-BuS vs. n-BuS on the topology, Cu⋯Cu distances and luminescence properties of 2D Cu4I4/RS(CH2)4SR metal‒organic frameworks
• Authors of publication: Knorr, Michael; Guyon, Fabrice; Kubicki, Marek M.; Rousselin, Yoann; Aly, Shawkat M.; Harvey, Pierre D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 1184
• a: 10.2016 ± 0.0004 Å
• b: 18.2596 ± 0.0008 Å
• c: 20.2098 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3764.6 ± 0.2 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No