Information card for entry 7014783

Structure parameters

• Formula: C34 H33 Br Cl2 P2 W
• Calculated formula: C34 H33 Br Cl2 P2 W
• SMILES: Br[W]1234567([cH]8[cH]1[cH]2[cH]3[cH]4[cH]5[cH]68)[P](CC[P]7(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Synthesis, spectroscopy and electronic structure of the vinylidene and alkynyl complexes [W(C=CHR)(dppe)(η-C₇H₇)](+) and [W(C≡CR)(dppe)(η-C₇H₇](n+) (n = 0 or 1).
• Authors of publication: Lancashire, Hannah N.; Brown, Neil J.; Carthy, Laura; Collison, David; Fitzgerald, Emma C.; Edge, Ruth; Helliwell, Madeleine; Holden, Mark; Low, Paul J.; McDouall, Joseph J. W.; Whiteley, Mark W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 1267 - 1278
• a: 23.3121 ± 0.001 Å
• b: 9.3925 ± 0.0004 Å
• c: 27.8933 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6107.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No