Information card for entry 7124769

Structure parameters

• Common name: Cis-DNP-Calix[4]pyrrole-TBAHSO4
• Chemical name: Cis-dinitrophenyl-calix[4]pyrrole-tetrabutylammonium chloride
• Formula: C70 H110 N10 O16 S2
• Calculated formula: C70 H110 N10 O16 S2
• Title of publication: Probing and evaluating anion-π interaction in meso-dinitrophenyl functionalized calix[4]pyrrole isomers.
• Authors of publication: Kim, Ajeong; Ali, Rashid; Park, Seok Ho; Kim, Yong-Hoon; Park, Jung Su
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 74
• Pages of publication: 11139 - 11142
• a: 14.239 ± 0.003 Å
• b: 21.245 ± 0.004 Å
• c: 24.51 ± 0.005 Å
• α: 90°
• β: 92.19 ± 0.03°
• γ: 90°
• Cell volume: 7409 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No