Information card for entry 1518686

Structure parameters

• Formula: C62 H66 Cl6 N4 O12
• Calculated formula: C62 H66 Cl6 N4 O12
• SMILES: n1c2Oc3c(OC)cc(cc3OC)C34CC5(c6cc(OC)c(Oc7nc(Oc8c(OC)cc(cc8OC)C89CC%10CC(CC(c%11cc(OC)c(Oc1cnc2)c(OC)c%11)(C8)C%10)C9)cnc7)c(OC)c6)CC(C3)CC(C4)C5.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 9.8315 ± 0.0017 Å
• b: 14.743 ± 0.003 Å
• c: 21.249 ± 0.004 Å
• α: 101.193 ± 0.002°
• β: 91.334 ± 0.002°
• γ: 94.028 ± 0.002°
• Cell volume: 3011.8 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No