Information card for entry 7129898

Structure parameters

• Formula: C32 H16 B2 Co2 O8
• Calculated formula: C32 H16 B2 Co2 O8
• SMILES: [Co]12([Co]3([C]1(=[C]23B1c2c(Oc3c1cccc3)cccc2)B1c2c(Oc3c1cccc3)cccc2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: A carbon-functionality-appended diborylacetylene available for a component of organic synthesis and OLEDs
• Authors of publication: Tsukada, Tetsuyoshi; Shoji, Yoshiaki; Takenouchi, Kumiko; Taka, Hideo; Fukushima, Takanori
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.2258 ± 0.0004 Å
• b: 12.6088 ± 0.0004 Å
• c: 12.6939 ± 0.0004 Å
• α: 99.675 ± 0.003°
• β: 92.194 ± 0.003°
• γ: 102.399 ± 0.003°
• Cell volume: 1417.43 ± 0.09 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No