Information card for entry 7110736

Structure parameters

• Formula: C20 H28 B2 Br F4 N6 O W
• Calculated formula: C20 H28 B2 Br F4 N6 O W
• SMILES: [W]123(Br)([n]4n(c(C)cc4C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(C#[O])[C](#[C]3C)C.[B](F)(F)(F)[F-]
• Title of publication: Structure and bonding in the d4/d3 alkyne redox pairs [WX(CO)(MeCCMe)Tp′]z (X = F, Cl, Br and I; z = 0 and 1): halide stabilisation of electron deficient metal alkyne complexes
• Authors of publication: Bartlett, Ian M.; Carlton, Susannah; Connelly, Neil G.; Harding, David J.; Hayward, Owen D.; Guy Orpen, A.; Ray, Christopher D.; Rieger, Philip H.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 2403
• a: 8.1498 ± 0.0015 Å
• b: 11.8631 ± 0.0019 Å
• c: 13.4742 ± 0.0014 Å
• α: 89.028 ± 0.01°
• β: 85.677 ± 0.007°
• γ: 85.247 ± 0.011°
• Cell volume: 1294.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No