Information card for entry 7703534

Structure parameters

• Formula: C46 H50 B2 N14 O4 W2
• Calculated formula: C46 H50 B2 N14 O4 W2
• SMILES: [W]12([n]3n([BH](n4c(cc([n]24)C)C)n2[n]1c(cc2C)C)c(cc3C)C)(C#[O])(C#[O])#Cc1cccc(n1)c1nc(C#[W]23([n]4n([BH](n5c(cc(C)[n]35)C)n3[n]2c(cc3C)C)c(cc4C)C)(C#[O])C#[O])ccc1
• Title of publication: Metal coordination to bipyridyl carbynes.
• Authors of publication: Frogley, Benjamin J.; Hill, Anthony F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 3272 - 3283
• a: 16.0592 ± 0.0002 Å
• b: 26.216 ± 0.0003 Å
• c: 27.9017 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11746.8 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No