Information card for entry 7204482

Structure parameters

• Formula: C24 H60 Ag3 I4 Mo N3 O S3
• Calculated formula: C24 H60 Ag3 I4 Mo N3 O S3
• SMILES: CC[N+](CC)(CC)CC.I[Ag]12[I]3[Ag]4([S]5[Mo](=O)([S]2[Ag]35I)[S]14)I.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC
• Title of publication: Large third-order optical nonlinearity of two cubane-like clusters containing oxotrithiometalate anions and silver: synthesis, characterization, reactivity, and NLO properties‒structure correlation
• Authors of publication: Zhang, Chi; Song, Yinglin; Wang, Xin; Kühn, Fritz E.; Wang, Yuxiao; Xu, Yan; Xin, Xinquan
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2003
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 571
• a: 14.7856 ± 0.0014 Å
• b: 14.7856 ± 0.0014 Å
• c: 33.637 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6368.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No