Information card for entry 1514194

Structure parameters

• Formula: C163.5 H165.5 Cl16.5 N2 O8
• Calculated formula: C158 H160 N2 O8
• SMILES: c1(c2c(c(c3c1Oc1c(cc4c(c1)C1c5c(C4c4c1cc1c(c4)C(CCC1(C)C)(C)C)cc1c(c5)C(CCC1(C)C)(C)C)O3)C#N)Oc1c(cc3c(c1)C1c4c(C3c3c1cc1c(c3)C(CCC1(C)C)(C)C)cc1c(c4)C(CCC1(C)C)(C)C)O2)c1c2c(c(c3c1Oc1c(cc4c(c1)C1c5c(C4c4c1cc1c(c4)C(CCC1(C)C)(C)C)cc1c(c5)C(CCC1(C)C)(C)C)O3)C#N)Oc1c(cc3c(c1)C1c4c(C3c3c1cc1c(c3)C(CCC1(C)C)(C)C)cc1c(c4)C(CCC1(C)C)(C)C)O2
• 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: 22.33 ± 0.03 Å
• b: 25.38 ± 0.03 Å
• c: 30.52 ± 0.04 Å
• α: 90°
• β: 110.84 ± 0.001°
• γ: 90°
• Cell volume: 16165 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1762
• Residual factor for significantly intense reflections: 0.1411
• Weighted residual factors for significantly intense reflections: 0.3904
• Weighted residual factors for all reflections included in the refinement: 0.4248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.493
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No