Information card for entry 4034234

Structure parameters

• Formula: C59 H60 Cl F12 N9 P2
• Calculated formula: C59 H60 Cl F12 N9 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Cl-].[P](F)(F)(F)(F)(F)[F-].c1c2cccc1Cn1c[n+](Cc3cc(ccc3)CN3Cc4cccc(c4)C[n+]4ccn(c4)Cc4cc(ccc4)CN(C2)Cc2cc(ccc2)Cn2c[n+](cc2)Cc2cccc(C3)c2)cc1.N#CC
• Title of publication: Halide-Controlled Extending-Shrinking Motion of a Covalent Cage.
• Authors of publication: Aletti, Anna B.; Miljkovic, Ana; Toma, Lucio; Bruno, Rosaria; Armentano, Donatella; Gunnlaugsson, Thorfinnur; Bergamaschi, Greta; Amendola, Valeria
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4221 - 4228
• a: 13.0743 ± 0.0014 Å
• b: 13.6975 ± 0.0015 Å
• c: 17.525 ± 0.002 Å
• α: 88.312 ± 0.006°
• β: 76.177 ± 0.005°
• γ: 86.509 ± 0.005°
• Cell volume: 3041.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No