Information card for entry 7708369

Structure parameters

• Formula: C29 H24 B Br N6 O2 S3 W
• Calculated formula: C29 H24 B Br N6 O2 S3 W
• SMILES: [W]12([S]=C3N(C=CN3C)[BH](N3C(=[S]2)N(C=C3)C)N2C(=[S]1)N(C=C2)C)(#Cc1c2c(c(Br)c3c1cccc3)cccc2)(C#[O])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: 9.4825 ± 0.0003 Å
• b: 15.3301 ± 0.0004 Å
• c: 22.6473 ± 0.0007 Å
• α: 90°
• β: 93.208 ± 0.003°
• γ: 90°
• Cell volume: 3287.03 ± 0.17 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: 0.0719
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No