Information card for entry 1514192

Structure parameters

• Formula: C38 H46 O2
• Calculated formula: C38 H46 O2
• SMILES: COc1cc2[C@@H]3c4cc5c(cc4[C@H](c2cc1OC)c1c3cc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC5(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: 13.884 ± 0.0012 Å
• b: 8.9553 ± 0.0008 Å
• c: 24.8969 ± 0.0015 Å
• α: 90°
• β: 104.109 ± 0.004°
• γ: 90°
• Cell volume: 3002.2 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1763
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No