Information card for entry 7127056

Structure parameters

• Formula: C22 H16 N4 O3
• Calculated formula: C22 H16 N4 O3
• SMILES: C1(=O)C(=O)C(=C1Nc1cccc2cccnc12)Nc1cccc2cccnc12.O
• Title of publication: Simple squaramide receptors for highly efficient anion binding in aqueous media and transmembrane transport.
• Authors of publication: Picci, Giacomo; Kubicki, Maciej; Garau, Alessandra; Lippolis, Vito; Mocci, Rita; Porcheddu, Andrea; Quesada, Roberto; Ricci, Pier Carlo; Scorciapino, M. Andrea; Caltagirone, Claudia
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 75
• Pages of publication: 11066 - 11069
• a: 12.60987 ± 0.00013 Å
• b: 10.80108 ± 0.00011 Å
• c: 13.03058 ± 0.00013 Å
• α: 90°
• β: 102.317 ± 0.001°
• γ: 90°
• Cell volume: 1733.92 ± 0.03 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 4
• 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: 0.036
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No