Information card for entry 7703535

Structure parameters

• Formula: C36 H41 B F6 Ir N8 O2 P W
• Calculated formula: C36 H41 B F6 Ir N8 O2 P W
• SMILES: [Ir]1234([n]5c(c6[n]1c(ccc6)C#[W]16([n]7n(c(cc7C)C)[BH](n7[n]1c(cc7C)C)n1[n]6c(cc1C)C)(C#[O])C#[O])cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[P](F)(F)(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: 12.8493 ± 0.0004 Å
• b: 13.8233 ± 0.0005 Å
• c: 14.5185 ± 0.0005 Å
• α: 114.14 ± 0.004°
• β: 106.442 ± 0.003°
• γ: 103.774 ± 0.003°
• Cell volume: 2064.34 ± 0.18 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No