Information card for entry 2239137

Structure parameters

• Common name: 2,2-difluoro-12-methyl-1λ^5^,3-diaza-2λ^4^- borapentacyclo[11.7.0.0^3,11^.0^4,9^.0^15,20^]icosa- 1(20),4(9),10,12,14-pentaen-1-ylium, LD540
• Chemical name: 4,4-Difluoro-2,3;5,6-bis(tetramethylene)-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Formula: C18 H21 B F2 N2
• Calculated formula: C18 H21 B F2 N2
• Title of publication: 4,4-Difluoro-2,3;5,6-bis(tetramethylene)-4-bora-3a,4a-diaza-<i>s</i>-indacene (LD540)
• Authors of publication: Salorinne, Kirsi; Tero, Tiia-Riikka; Lahtinen, Tanja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o74
• a: 8.8836 ± 0.0004 Å
• b: 16.467 ± 0.001 Å
• c: 11.4865 ± 0.0006 Å
• α: 90°
• β: 111.271 ± 0.003°
• γ: 90°
• Cell volume: 1565.85 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes