Information card for entry 1502918

Structure parameters

• Formula: C117.5 H170.9 N8 O21.5
• Calculated formula: C117.5 H170.9 N8 O21.49
• SMILES: Oc1c2cc3c(O)c1CN1CCN(CC1)Cc1c(O)c4cc(c1O)C(c1c(O)c5c(O)c(C(c6c(O)c7c(O)c(C(c8c(O)c(c(O)c(C4CCC)c8)CN4CCN(Cc8c(O)c(cc(C2CCC)c8O)C(CCC)c2c(O)c(c(O)c(c2)C(CCC)c2c(O)c(c(O)c(c2)C3CCC)CN2CCN(CC2)C5)CN2CCN(CC2)C7)CC4)CCC)c6)CCC)c1)CCC.OCCC.OCCC.OCCC.OCCC.O.CCCO
• Title of publication: Piperazine bridged resorcinarene cages.
• Authors of publication: Beyeh, N. Kodiah; Valkonen, Arto; Rissanen, Kari
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1392 - 1395
• a: 14.8499 ± 0.0002 Å
• b: 23.0759 ± 0.0003 Å
• c: 34.3415 ± 0.0005 Å
• α: 90°
• β: 99.455 ± 0.001°
• γ: 90°
• Cell volume: 11608.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.159
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.2545
• Weighted residual factors for all reflections included in the refinement: 0.2919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No