Information card for entry 4100046

Structure parameters

• Formula: C22 H17 B O2 S2
• Calculated formula: C36 H29 B O4 S2
• Title of publication: Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton ‒ Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation
• Authors of publication: Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 12
• Pages of publication: 4354 - 4371
• a: 8.493 ± 0.0002 Å
• b: 14.313 ± 0.0006 Å
• c: 15.954 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1939.4 ± 0.1 ų
• Cell temperature: 273.2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No