Information card for entry 7121863

Structure parameters

• Formula: C46 H46 N6
• Calculated formula: C46 H46 N6
• Title of publication: Unexpected halide anion binding modes in meso-bis-ethynyl picket-calix[4]pyrroles: effects of meso-π (ethynyl) extension.
• Authors of publication: Dutta, Ranjan; Firmansyah, Dikhi; Kim, Jihoon; Jo, Hongil; Ok, Kang Min; Lee, Chang-Hee
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 57
• Pages of publication: 7936 - 7939
• a: 11.27 ± 0.002 Å
• b: 14.844 ± 0.003 Å
• c: 12.708 ± 0.003 Å
• α: 90°
• β: 114.23 ± 0.03°
• γ: 90°
• Cell volume: 1938.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0998
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No