Information card for entry 4101766

Structure parameters

• Formula: C32 H28 Br K N8 O6
• Calculated formula: C32 H28 Br K N8 O6
• SMILES: [Br-].[K]12345([O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6)([N]#Cc1cc(c(cc1C#N)C#N)C#N)[N]#Cc1cc(c(cc1C#N)C#N)C#N
• Title of publication: Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes.
• Authors of publication: Berryman, Orion B; Bryantsev, Vyacheslav S; Stay, David P; Johnson, Darren W; Hay, Benjamin P
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Journal issue: 1
• Pages of publication: 48 - 58
• a: 16.976 ± 0.004 Å
• b: 7.5295 ± 0.0019 Å
• c: 27.347 ± 0.007 Å
• α: 90°
• β: 102.415 ± 0.005°
• γ: 90°
• Cell volume: 3413.8 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1294
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No