Information card for entry 7000126

Structure parameters

• Formula: C21 H28 B N6 O4 S3 W
• Calculated formula: C21 H28 B N6 O4 S3 W
• SMILES: C1(=C(C(=O)OC)S[W]23([n]4c(C)cc(C)[n]4[BH]([n]4c(cc(C)[n]24)C)[n]2c(cc(C)[n]32)C)(=S)S1)C(=O)OC
• Title of publication: Synthesis and characterisation of second-generation metallodithiolene complexes of the type [Tp*ME(dithiolene)](M=Mo, W; E=O, S) and a novel 'organoscorpionate' complex of tungsten.
• Authors of publication: Sproules, Stephen A.; Morgan, Hugh T.; Doonan, Christian J.; White, Jonathan M.; Young, Charles G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 21
• Pages of publication: 3552 - 3557
• a: 13.3347 ± 0.0009 Å
• b: 13.3284 ± 0.0009 Å
• c: 15.9546 ± 0.001 Å
• α: 90°
• β: 104.962 ± 0.001°
• γ: 90°
• Cell volume: 2739.5 ± 0.3 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: 0.0837
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No