Information card for entry 7003891

Structure parameters

• Formula: C36 H52 B2 F N3 S
• Calculated formula: C36 H52 B2 F N3 S
• SMILES: [S+](N(C)C)(N(C)C)N(C)C.[F]1[B](c2cccc3cccc(c23)[B]1(C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Fluoride ion complexation by a B2/Hg heteronuclear tridentate lewis acid
• Authors of publication: Dorsey, Christopher L.; Jewula, Pawel; Hudnall, Todd W.; Hoefelmeyer, James D.; Taylor, Thomas J.; Honesty, Nicole R.; Chiu, Ching-Wen; Schulte, Marcus; Gabbaï, François P.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 33
• Pages of publication: 4442 - 4450
• a: 10.5814 ± 0.0015 Å
• b: 17.441 ± 0.002 Å
• c: 20.6449 ± 0.0019 Å
• α: 90°
• β: 114.742 ± 0.005°
• γ: 90°
• Cell volume: 3460.3 ± 0.7 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: 0.1346
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No