Information card for entry 7703532

Structure parameters

• Formula: C48 H55 B3 Cl4 F4 N14 O4 W2
• Calculated formula: C46 H51 B3 F4 N14 O4 W2
• SMILES: [W]12([n]3n([BH](n4[n]2c(C)cc4C)n2[n]1c(C)cc2C)c(cc3C)C)(C#[O])(#Cc1[nH+]c(c2nc(C#[W]34([n]5n(c(cc5C)C)[BH](n5[n]3c(C)cc5C)n3[n]4c(cc3C)C)(C#[O])C#[O])ccc2)ccc1)C#[O].[B](F)(F)(F)[F-]
• 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: 17.5492 ± 0.0006 Å
• b: 20.796 ± 0.0008 Å
• c: 16.0536 ± 0.0005 Å
• α: 90°
• β: 90.562 ± 0.003°
• γ: 90°
• Cell volume: 5858.5 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No