Information card for entry 4028034

Structure parameters

• Common name: Bis(5-Bpinfuran-2-yl)acetylene
• Formula: C22 H28 B2 O6
• Calculated formula: C22 H28 B2 O6
• SMILES: B1(c2ccc(C#Cc3ccc(B4OC(C(O4)(C)C)(C)C)o3)o2)OC(C(O1)(C)C)(C)C
• Title of publication: Synthesis of Hexa(furan-2-yl)benzenes and Their π-Extended Derivatives
• Authors of publication: Koichi Mitsudo; Jyunji Harada; Yo Tanaka; Hiroki Mandai; Chie Nishioka; Hideo Tanaka; Atsushi Wakamiya; Yasujiro Murata; Seiji Suga
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2763 - 2768
• a: 10.282 ± 0.006 Å
• b: 11.031 ± 0.006 Å
• c: 10.571 ± 0.006 Å
• α: 90°
• β: 109.4 ± 0.008°
• γ: 90°
• Cell volume: 1130.9 ± 1.1 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No