Information card for entry 7102663

Structure parameters

• Formula: C46 H54 B2 F N3 S2
• Calculated formula: C46 H54 B2 F N3 S2
• SMILES: [B]2([F][B]3(c1cccc4cccc2c14)c1ccccc1Sc1c3cccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C[N+](C)=S(N(C)C)N(C)C
• Title of publication: A bidentate borane as colorimetric fluoride ion sensor.
• Authors of publication: Solé, Stephané; Gabbaï, François P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 11
• Pages of publication: 1284 - 1285
• a: 13.849 ± 0.005 Å
• b: 10.384 ± 0.003 Å
• c: 27.673 ± 0.009 Å
• α: 90°
• β: 90.716 ± 0.006°
• γ: 90°
• Cell volume: 3980 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No