Information card for entry 7121007

Structure parameters

• Formula: C37 H43 N3 O3 S2
• Calculated formula: C37 H43 N3 O3 S2
• SMILES: S1SCCCC(=O)Nc2c(C#Cc3nc(ccc3)C#Cc3c(NC(=O)CCC1)ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C.O
• Title of publication: Harnessing solid-state packing for selective detection of chloride in a macrocyclic anionophore
• Authors of publication: Chris L. Vonnegut; Airlia M. Shonkwiler; Lev N. Zakharov; Michael M. Haley; Darren W. Johnson
• Journal of publication: Chemical Communications
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 9506 - 9509
• a: 14.0664 ± 0.0012 Å
• b: 27.41 ± 0.002 Å
• c: 9.4754 ± 0.0007 Å
• α: 90°
• β: 107.434 ± 0.005°
• γ: 90°
• Cell volume: 3485.5 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0801
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No