Information card for entry 7124765

Structure parameters

• Common name: Cis-DNP-Calix[4]pyrrole-TBAI
• Chemical name: Cis-dinitrophenyl-cali[4]pyrrole, terabutylammonium iodide
• Formula: C54 H72 I N9 O8
• Calculated formula: C54 H72 I 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: 21.335 ± 0.012 Å
• b: 15.168 ± 0.008 Å
• c: 37.948 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12280 ± 11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No