Information card for entry 4332916

Structure parameters

• Formula: C54 H99 Ag3 I P3 Se4 W
• Calculated formula: C54 H99 Ag3 I P3 Se4 W
• SMILES: [W]12([Se]3[Ag]4([I]5[Ag]3([Se]1[Ag]5([Se]24)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)=[Se]
• 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: 37.2352 ± 0.0005 Å
• b: 11.7024 ± 0.0001 Å
• c: 14.9951 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6533.98 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No