Information card for entry 4119521

Structure parameters

• Formula: C63 H146 Cu20 O18 P9 S18
• Calculated formula: C63 H146 Cu20 O18 P9 S18
• Title of publication: A Nanospheric Polyhydrido Copper Cluster of Elongated Triangular Orthobicupola Array: Liberation of H2 from Solar Energy
• Authors of publication: Rajendra S. Dhayal; Jian-Hong Liao; Yan-Ru Lin; Ping-Kuei Liao; Samia Kahlal; Jean-Yves Saillard; C. W. Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4704 - 4707
• a: 16.2107 ± 0.0008 Å
• b: 16.7559 ± 0.0009 Å
• c: 24.0188 ± 0.0012 Å
• α: 86.633 ± 0.001°
• β: 88.433 ± 0.001°
• γ: 66.637 ± 0.001°
• Cell volume: 5978.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No