Information card for entry 1514193

Structure parameters

• Formula: C38 H46 O2
• Calculated formula: C38 H46 O2
• SMILES: COc1cc2[C@@H]3c4cc5cc6c(cc5cc4[C@H](c2cc1OC)C1=C3C(C)(C)CCC1(C)C)C(C)(C)CCC6(C)C
• Title of publication: Triptycene-based organic molecules of intrinsic microporosity.
• Authors of publication: Taylor, Rupert G D; Carta, Mariolino; Bezzu, C Grazia; Walker, Jonathan; Msayib, Kadhum J; Kariuki, Benson M; McKeown, Neil B
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1848 - 1851
• a: 19.538 ± 0.005 Å
• b: 8.798 ± 0.005 Å
• c: 20.033 ± 0.005 Å
• α: 90°
• β: 114.939 ± 0.005°
• γ: 90°
• Cell volume: 3122 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.1452
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No