Information card for entry 7110733

Structure parameters

• Formula: C20 H28 B Cl N6 O W
• Calculated formula: C20 H28 B Cl N6 O W
• SMILES: [W]123(Cl)([n]4n(c(cc4C)C)[BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)(C#[O])[C](#[C]3C)C
• 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: 18.243 ± 0.004 Å
• b: 10.0941 ± 0.0016 Å
• c: 14.012 ± 0.0015 Å
• α: 90 ± 0.013°
• β: 116.552 ± 0.003°
• γ: 90 ± 0.01°
• Cell volume: 2308.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No