Information card for entry 1543334

Structure parameters

• Formula: C64 H66 O12
• Calculated formula: C64 H66 O12
• SMILES: C1[C@@H]([C@H](COc2cccc(C#Cc3c(C#Cc4c(C#Cc5cccc(c5)O1)cccc4)cccc3)c2)OC(=O)[C@]12CC[C@](C(=O)O2)(C)C1(C)C)OC(=O)[C@]12CC[C@](C(=O)O2)(C)C1(C)C.C1CCCCO1.C1CCCCO1
• Title of publication: Stapled helical o-OPE foldamers as new circularly polarized luminescence emitters based on carbophilic interactions with Ag(i)-sensitivity
• Authors of publication: Morcillo, Sara P.; Miguel, Delia; Álvarez de Cienfuegos, Luis; Justicia, José; Abbate, Sergio; Castiglioni, Ettore; Bour, Christophe; Ribagorda, María; Cárdenas, Diego J.; Paredes, José Manuel; Crovetto, Luis; Choquesillo-Lazarte, Duane; Mota, Antonio J.; Carreño, M. Carmen; Longhi, Giovanna; Cuerva, Juan M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5663
• a: 13.2027 ± 0.0005 Å
• b: 11.5719 ± 0.0005 Å
• c: 18.2672 ± 0.0008 Å
• α: 90°
• β: 96.299 ± 0.002°
• γ: 90°
• Cell volume: 2774 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No