Information card for entry 7035577

Structure parameters

• Common name: Dipotassium Phenylene-1,4-Bis(Trifluoroborate)
• Formula: C6 H4.66667 B2 F6 K2 O0.33333
• Calculated formula: C6 H4.66667 B2 F6 K2 O0.333333
• SMILES: [B](F)(F)(F)c1ccc([B](F)(F)F)cc1.[K+].O.[K+]
• Title of publication: Organotrifluoroborates as attractive self-assembling systems: the case of bifunctional dipotassium phenylene-1,4-bis(trifluoroborate).
• Authors of publication: Falcicchio, Aurelia; Nilsson Lill, Sten O.; Perna, Filippo M.; Salomone, Antonio; Coppi, Donato I.; Cuocci, Corrado; Stalke, Dietmar; Capriati, Vito
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19447 - 19450
• a: 17.597 ± 0.009 Å
• b: 17.597 ± 0.009 Å
• c: 40.203 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12449 ± 9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No