Information card for entry 7124766

Structure parameters

• Common name: Cis-DNP-C4P-TBAF/Cl
• Chemical name: Cis-Dintrophenyl-calix[4]pyrrole-Tetrabutylammonium fluoride/chloride
• Formula: C54 H72 Cl0.63 F0.37 N9 O8
• Calculated formula: C54 H72 Cl0.63 F0.37 N9 O8
• 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: 12.9168 ± 0.0007 Å
• b: 18.9009 ± 0.001 Å
• c: 22.5896 ± 0.0012 Å
• α: 90°
• β: 90.65 ± 0.003°
• γ: 90°
• Cell volume: 5514.7 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1487
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No