Information card for entry 7000127

Structure parameters

• Formula: C27 H34 B N6 O8 S3 W
• Calculated formula: C27 H34 B N6 O8 S3 W
• SMILES: [C]12(=[C]3(C(=O)OC)[n]4c(C)cc(C)[n]4[BH]4[n]5c(cc(C)[n]5[W]523([n]2c(C)cc(C)[n]42)(S1)SC(=C(C(=O)OC)S5)C(=O)OC)C)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: 9.7848 ± 0.0006 Å
• b: 12.0313 ± 0.0007 Å
• c: 15.8803 ± 0.0009 Å
• α: 76.755 ± 0.001°
• β: 86.934 ± 0.001°
• γ: 70.705 ± 0.001°
• Cell volume: 1717.04 ± 0.18 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No