Information card for entry 7708366

Structure parameters

• Formula: C58 H48 B2 Br2 N12 O4 Pd S6 W2
• Calculated formula: C58 H48 B2 Br2 N12 O4 Pd S6 W2
• SMILES: [W]1234([Pd]56([W]78([S]=C9N(C=CN9[BH](N9C(=[S]7)N(C=C9)C)N7C(=[S]8)N(C=C7)C)C)(C#[O])(C5=O)=C6c5c6c(cccc6)c(Br)c6c5cccc6)(C=3c3c5ccccc5c(Br)c5c3cccc5)C4=O)([S]=C3N(C=CN3C)[BH](N3C(=[S]2)N(C)C=C3)N2C(=[S]1)N(C=C2)C)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: 16.076 ± 0.003 Å
• b: 16.868 ± 0.003 Å
• c: 18.561 ± 0.004 Å
• α: 85.74 ± 0.03°
• β: 70.68 ± 0.03°
• γ: 69.06 ± 0.03°
• Cell volume: 4431 ± 2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.1537
• Residual factor for significantly intense reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.2793
• Weighted residual factors for all reflections included in the refinement: 0.3226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.710762 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No