Information card for entry 8100760

Structure parameters

• Formula: C20 H26 B Br F2 N2 O2
• Calculated formula: C20 H26 B Br F2 N2 O2
• SMILES: BrCCCC(=O)OCCCC1=C2[N+]([B-](F)(F)n3c(cc(c13)C)C)=C(C=C2C)C
• Title of publication: Crystal structure of 4-bromobutyric acid 3-((4,4-difluoro-1,3,5,7-tetramethyl- 4-bora-3a,4a-diaza-s-indacen)-8-yl)propyl ester, C~20~H~26~BBrF~2~N~2~O~2~
• Authors of publication: Euler, H.; Kirfel, A.; Freudenthal, S.J.; Müller, C.E.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 541 - 542
• a: 13.0971 ± 0.0016 Å
• b: 12.0954 ± 0.0016 Å
• c: 13.577 ± 0.004 Å
• α: 90 ± 0.016°
• β: 96.62 ± 0.017°
• γ: 90 ± 0.011°
• Cell volume: 2136.5 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No