Information card for entry 7123291

Structure parameters

• Formula: C76 H52 Cu8 N20 S12
• Calculated formula: C76 H52 Cu8 N20 S12
• Title of publication: Crystal Melting and Glass Formation in Copper Thiocyanate based Coordination Polymers
• Authors of publication: Nagarkar, Sanjog S.; Kurasho, Haruna; Duong, Nghia Tuan Tuan; Nishiyama, Yusuke; Kitagawa, Susumu; Horike, Satoshi
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.081 ± 0.006 Å
• b: 19.687 ± 0.009 Å
• c: 17.017 ± 0.008 Å
• α: 90°
• β: 110.097 ± 0.006°
• γ: 90°
• Cell volume: 4115 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.35 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 a 1
• Hall space group symbol: P -2ya
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.266
• Weighted residual factors for all reflections included in the refinement: 0.2816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No