Information card for entry 4512695

Structure parameters

• Formula: C43 H44 B F4 N3 O4 S2
• Calculated formula: C43 H44 B F4 N3 O4 S2
• SMILES: S(=O)(=O)(Nc1c(C#Cc2[nH+]c(ccc2)C#Cc2cc(ccc2NS(=O)(=O)c2ccc(cc2)C)C(C)(C)C)cc(cc1)C(C)(C)C)c1ccc(cc1)C.[B](F)(F)(F)[F-]
• Title of publication: Solid-State Examination of Conformationally Diverse Sulfonamide Receptors Based on Bis(2-anilinoethynyl)pyridine, -Bipyridine, and -Thiophene.
• Authors of publication: Berryman, Orion B.; Johnson, 2nd, Charles A; Vonnegut, Chris L.; Fajardo, Kevin A.; Zakharov, Lev N.; Johnson, Darren W.; Haley, Michael M.
• Journal of publication: Crystal growth & design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1502 - 1511
• a: 11.648 ± 0.0018 Å
• b: 13.432 ± 0.002 Å
• c: 15.472 ± 0.002 Å
• α: 105.643 ± 0.002°
• β: 109.855 ± 0.002°
• γ: 98.858 ± 0.003°
• Cell volume: 2110.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No