Information card for entry 7127057

Structure parameters

• Formula: C36 H50 Cl N5 O2
• Calculated formula: C36 H50 Cl N5 O2
• SMILES: C1(=O)C(=O)C(=C1Nc1cccc2cc[nH]c12)Nc1cccc2cc[nH]c12.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-]
• 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: 33.3689 ± 0.0008 Å
• b: 22.8121 ± 0.0004 Å
• c: 38.3244 ± 0.0009 Å
• α: 90°
• β: 107.4 ± 0.002°
• γ: 90°
• Cell volume: 27838.1 ± 1.1 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No