Information card for entry 1518685

Structure parameters

• Formula: C52 H48 N4 O4
• Calculated formula: C52 H48 N4 O4
• SMILES: n1c2Oc3ccc(C45CC6(CC(C4)CC(C6)C5)c4ccc(Oc5nc(Oc6ccc(C78CC9(CC(C7)CC(C9)C8)c7ccc(Oc1cnc2)cc7)cc6)cnc5)cc4)cc3
• Title of publication: Adamantane-based oxacyclophanes containing pyrazines: synthesis, crystal structure, and self-assembly behavior.
• Authors of publication: Tominaga, Masahide; Kunitomi, Nobuto; Katagiri, Kosuke; Itoh, Tsutomu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 786 - 789
• a: 18.809 ± 0.01 Å
• b: 10.08 ± 0.005 Å
• c: 20.725 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3929 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No