Information card for entry 4518205

Structure parameters

• Formula: C44.5 H67 Cl2 N7 O8
• Calculated formula: C44.5 H67 Cl2 N7 O8
• SMILES: [Cl-].O.c1cc2OCC(=O)NCCNC(=O)c3nc(C(=O)NCCNC(=O)COc(c1)c2NC(=O)c1ccccc1)ccc3.[N+](CCCC)(CCCC)(CCCC)CCCC.ClCCl
• Title of publication: Tuning Anion-Binding Properties of 22-Membered Unclosed Cryptands by Structural Modification of the Lariat Arm.
• Authors of publication: Dąbrowa, Kajetan; Niedbała, Patryk; Pawlak, Marcin; Lindner, Marcin; Ignacak, Wiktor; Jurczak, Janusz
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 45
• Pages of publication: 29601 - 29608
• a: 15.6616 ± 0.0005 Å
• b: 16.0618 ± 0.0004 Å
• c: 20.4891 ± 0.0006 Å
• α: 102.644 ± 0.002°
• β: 104.632 ± 0.002°
• γ: 98.413 ± 0.002°
• Cell volume: 4753.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No