Information card for entry 4512698

Structure parameters

• Formula: C48 H46 N4 O4 S2
• Calculated formula: C48 H46 N4 O4 S2
• SMILES: c1(ccc(cc1C#Cc1nc(ccc1)c1nc(C#Cc2c(ccc(c2)C(C)(C)C)NS(=O)(=O)c2ccc(C)cc2)ccc1)C(C)(C)C)NS(=O)(=O)c1ccc(C)cc1
• 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: 7.96 ± 0.003 Å
• b: 10.86 ± 0.004 Å
• c: 12.852 ± 0.004 Å
• α: 101.699 ± 0.007°
• β: 97.68 ± 0.007°
• γ: 95.72 ± 0.006°
• Cell volume: 1068.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No