Information card for entry 4512693

Structure parameters

• Formula: C41.5 H37.5 Cl1.5 N5 O8 S2
• Calculated formula: C41.5 H37.5 Cl1.5 N5 O8 S2
• SMILES: S(=O)(=O)(Nc1c(C#Cc2nc(ccc2)C#Cc2c(NS(=O)(=O)c3ccc(N(=O)=O)cc3)ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C)c1ccc(N(=O)=O)cc1.C(Cl)(Cl)Cl
• 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: 27.226 ± 0.004 Å
• b: 20.765 ± 0.003 Å
• c: 31.191 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17634 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.2351
• 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