Information card for entry 4100049

Structure parameters

• Formula: C16 H13 B Cl2 O2
• Calculated formula: C16 H17 B Cl4 O2
• 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: 6.95 ± 0.0002 Å
• b: 9.08 ± 0.0002 Å
• c: 11.323 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 714.55 ± 0.04 ų
• Cell temperature: 273.2 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No