Information card for entry 7001073

Structure parameters

• Formula: C31 H32 B N7 O W
• Calculated formula: C31 H32 B N7 O W
• SMILES: [W]123([n]4n(c(C)cc4C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(C(=C3c1ccccc1)c1ccccc1)(C#[O])C#N
• Title of publication: The effect of redox-active cyanomanganese(I) ligands on intramolecular electron transfer to, and alkyne alignment in, M(CO)(RCCR)Tp′ (M = Mo or W) units
• Authors of publication: Adams, Christopher J.; Connelly, Neil G.; Onganusorn, Sriwipha
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 16
• Pages of publication: 3062 - 3073
• a: 17.173 ± 0.002 Å
• b: 9.4865 ± 0.0016 Å
• c: 18.3138 ± 0.0018 Å
• α: 90°
• β: 108.157 ± 0.008°
• γ: 90°
• Cell volume: 2835 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No