Information card for entry 7708370

Structure parameters

• Formula: C52 H36 B2 Br2 N12 O4 Pd W2
• Calculated formula: C52 H36 B2 Br2 N12 O4 Pd W2
• SMILES: [W]1234([Pd]56([W]78([n]9n(ccc9)[BH](n9[n]7ccc9)n7[n]8ccc7)(=C5c5c7ccccc7c(Br)c7c5cccc7)(C6=O)C#[O])(C2=O)C=4c2c4c(c(Br)c5c2cccc5)cccc4)([n]2n(ccc2)[BH](n2[n]1ccc2)n1[n]3ccc1)C#[O]
• Title of publication: Symmetric and Non-symmetric Anthracen-diyl Bis(alkylidynes)
• Authors of publication: Hill, Anthony; Frogley, Benjamin; Welsh, Steven S.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 11.5661 ± 0.0004 Å
• b: 21.7317 ± 0.0007 Å
• c: 22.265 ± 0.0007 Å
• α: 90°
• β: 102.146 ± 0.003°
• γ: 90°
• Cell volume: 5471.1 ± 0.3 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No