Information card for entry 7124763

Structure parameters

• Common name: Cis-DNP-Calix[4]pyrrole-TBABr
• Chemical name: Cis-Dinitrophenyl-Calix[4]pyrrole-Tetrabutylammonium bromide
• Formula: C54 H72 Br N9 O8
• Calculated formula: C54 H72 Br 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: 12.865 ± 0.003 Å
• b: 18.623 ± 0.005 Å
• c: 22.483 ± 0.006 Å
• α: 90°
• β: 90.143 ± 0.004°
• γ: 90°
• Cell volume: 5387 ± 2 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: 0.1348
• Residual factor for significantly intense reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.2515
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.366
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No