Information card for entry 7213049

Structure parameters

• Formula: C26 H25 Cu3 Mo N6 O S4
• Calculated formula: C26 H25 Cu3 Mo N6 O S4
• SMILES: [Mo]12345(=O)[Cu]6(N=C=S)([n]7ccccc7)[S]1[Cu]2([n]1ccccc1)([n]1ccccc1)[S]3[Cu]4([n]1ccccc1)([n]1ccccc1)[S]56
• Title of publication: Synthesis, crystal structure and large third-order nonlinear optical properties of two novel nest-shaped clusters [MOS3Cu3(SCN)(Py)5] (M=Mo, W)
• Authors of publication: Hou, Hongwei; Ghee Ang, How; Gek Ang, Siau; Fan, Yaoting; Low, Michael K. M.; Ji, Wei; Wang Lee, Yiew
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 1999
• Journal volume: 1
• Journal issue: 13
• Pages of publication: 3145
• a: 18.856 ± 0.003 Å
• b: 13.736 ± 0.004 Å
• c: 12.722 ± 0.002 Å
• α: 90°
• β: 90.156 ± 0.01°
• γ: 90°
• Cell volume: 3295.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No