Information card for entry 7000331

Structure parameters

• Formula: C29 H32 B Cl2 N6 W
• Calculated formula: C29 H32 B Cl2 N6 W
• SMILES: [W]123(Cl)(Cl)([n]4n(c(cc4C)C)[BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)C(=C3c1ccccc1)c1ccccc1
• Title of publication: The d3/d2 alkyne complexes [MX2(η-RCCR)Tp′]z (X = halide, z = 0 and 1+): final links in a d6‒d2 redox family tree
• Authors of publication: Adams, Christopher J.; Anderson, Kirsty M.; Connelly, Neil G.; Harding, David J.; Hayward, Owen D.; Orpen, A. Guy; Patrón, Elena; Rieger, Philip H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 3
• Pages of publication: 530 - 543
• a: 17.4 ± 0.002 Å
• b: 9.4934 ± 0.0015 Å
• c: 18.149 ± 0.003 Å
• α: 90°
• β: 109.29 ± 0.011°
• γ: 90°
• Cell volume: 2829.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No