Information card for entry 7124768

Structure parameters

• Common name: DNP-Calix[4]pyrrole-TEAHCO3
• Chemical name: Cis-dinitrophenyl-calix[4]pyrrole-tetraethylammonium hydrogencarbonate
• Formula: C58 H60 Cl6 N10 O14
• Calculated formula: C58 H60 Cl6 N10 O14
• 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: 11.224 ± 0.006 Å
• b: 13.636 ± 0.008 Å
• c: 22.374 ± 0.013 Å
• α: 101.011 ± 0.008°
• β: 98.751 ± 0.009°
• γ: 91.381 ± 0.011°
• Cell volume: 3317 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.2536
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.354
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No