Information card for entry 4332919

Structure parameters

• Formula: C79 H75 Ag4 Cl2 N O P6 Se8 W2
• Calculated formula: C79 H75 Ag4 Cl2 N O P6 Se8 W2
• SMILES: [W]12([Se][Ag]34[Se]561[Ag]([Se]2)([P](C[P]([Ag]16[Se]2[W]([Se][Ag]52[P](C[P]3(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)(=[Se])[Se]1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=[Se].O=CN(C)C.ClCCl
• Title of publication: Syntheses, Structures, and Nonlinear Optical Properties of Heteroselenometallic W−Se−Ag Cluster Compounds Containing Phosphine Ligands
• Authors of publication: Zhang, Qian-Feng; Ding, Jihai; Yu, Zhan; Song, Yinglin; Rothenberger, Alexander; Fenske, Dieter; Leung, Wa-Hung
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8638 - 8647
• a: 22.732 ± 0.005 Å
• b: 14.137 ± 0.003 Å
• c: 28.173 ± 0.006 Å
• α: 90°
• β: 107.01 ± 0.03°
• γ: 90°
• Cell volume: 8658 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No