Information card for entry 7110735

Structure parameters

• Formula: C25.5 H29 B Br Cl3 N6 O W
• Calculated formula: C25.5 H29 B Br Cl3 N6 O W
• 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: 10.297 ± 0.003 Å
• b: 11.663 ± 0.002 Å
• c: 13.935 ± 0.002 Å
• α: 88.34 ± 0.01°
• β: 70.03 ± 0.02°
• γ: 78.05 ± 0.01°
• Cell volume: 1537.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No