Information card for entry 4071644

Structure parameters

• Formula: C14 H9 B F4 N4 O4
• Calculated formula: C14 H9 B F4 N4 O4
• SMILES: c1(C(=O)O)c([N+]#N)cccc1.c1(C(=O)[O-])c([N+]#N)cccc1.[B](F)(F)(F)[F-]
• Title of publication: Syntheses, Structures, and Dimerizations of Ferrocenyl- and Fluorenylideneallenes: Push−Pull Multiple Bonds?
• Authors of publication: Banide, Emilie V.; Ortin, Yannick; Chamiot, Bénédicte; Cassidy, Andrew; Niehaus, Jan; Moore, Angela; Seward, Corey M.; Müller-Bunz, Helge; McGlinchey, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4173
• a: 16.0959 ± 0.001 Å
• b: 7.1079 ± 0.0004 Å
• c: 14.343 ± 0.0009 Å
• α: 90°
• β: 109.097 ± 0.001°
• γ: 90°
• Cell volume: 1550.65 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No