Information card for entry 4114194

Structure parameters

• Formula: C33 H68 Cl18 N2 W6
• Calculated formula: C33 H54 Cl18 N2 W6
• SMILES: [W]1234567([C]89%10%11[W]%12%13%14%15%16%17([W]%1849([Cl]2)([W]24%11%13([W]938([W]5%10%12([Cl]1)(Cl)([Cl]9)([Cl]%16)[Cl]%17)(Cl)([Cl]6)([Cl]2)[Cl]4)(Cl)([Cl]%18)[Cl]%15)(Cl)([Cl]%14)[Cl]7)Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 36.004 ± 0.0005 Å
• b: 36.004 ± 0.0005 Å
• c: 36.004 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 46671.6 ± 1.1 ų
• Cell temperature: 129 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 228
• Hermann-Mauguin space group symbol: F d -3 c :2
• Hall space group symbol: -F 4ud 2vw 3
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1142
• Weighted residual factors for significantly intense reflections: 0.1032
• Goodness-of-fit parameter for all reflections: 1.126
• Goodness-of-fit parameter for significantly intense reflections: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No