Information card for entry 4114196

Structure parameters

• Formula: C79 H73 Cl18 N O P3 W6
• Calculated formula: C79 H73 Cl18 N O P3 W6
• SMILES: [W]1234567([W]89%10%11%12([W]%13%14%151([W]1%16%17%18([W]%19%202([W]81([C]39%13%16%19)(Cl)([Cl]%20)([Cl]%17)([Cl]%11)[Cl]%12)(Cl)([Cl]%18)([Cl]6)[Cl]7)(Cl)([Cl]%14)[Cl]%15)(Cl)([Cl]%10)[Cl]5)(Cl)[Cl]4)Cl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.O(CC)CC
• Title of publication: New Routes to Transition Metal-Carbido Species: Synthesis and Characterization of the Carbon-Centered Trigonal Prismatic Clusters [W6CCl18]n- (n= 1, 2, 3)
• Authors of publication: Eric J. Welch; Nathan R. M. Crawford; Robert G. Bergman; Jeffrey R. Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11464 - 11465
• a: 14.069 ± 0.003 Å
• b: 39.385 ± 0.01 Å
• c: 15.887 ± 0.003 Å
• α: 90°
• β: 93.928 ± 0.013°
• γ: 90°
• Cell volume: 8782 ± 3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.1315
• Weighted residual factors for significantly intense reflections: 0.1117
• Goodness-of-fit parameter for all reflections: 0.989
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No