Information card for entry 4128261

Structure parameters

• Formula: C168 H204 N6 O18
• Calculated formula: C168 H204 N6 O18
• SMILES: O(c1c2cc(c(OCCCCCC)c1)c1c(O)c(C=Nc3cc4c5cc(c6c(O)c(C=Nc7c8N=Cc9c(O)c(c%10cc(c4cc3N=Cc3c(O)c(c4cc(c%11c2cc2N=Cc%12c(O)c(c%13cc(c(c(c%14c(OCCCCCC)cc(OCCCCCC)c(c%15c(O)c(C=Nc2c%11)ccc%15)c%14)c8)c7)c(OCCCCCC)cc%13OCCCCCC)ccc%12)c(OCCCCCC)cc4OCCCCCC)ccc3)c(OCCCCCC)cc%10OCCCCCC)ccc9)ccc6)c(OCCCCCC)cc5OCCCCCC)ccc1)CCCCCC
• Title of publication: Double-Circularly Connected Saloph-Belt Macrocycles Generated from a Bis-Armed Bifunctional Monomer.
• Authors of publication: Nakamura, Takashi; Tsukuda, Shinnosuke; Nabeshima, Tatsuya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 16
• Pages of publication: 6462 - 6467
• a: 20.7339 ± 0.0008 Å
• b: 22.5701 ± 0.0009 Å
• c: 22.5707 ± 0.0008 Å
• α: 61.056 ± 0.002°
• β: 68.264 ± 0.002°
• γ: 88.742 ± 0.003°
• Cell volume: 8423.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2214
• Residual factor for significantly intense reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.3468
• Weighted residual factors for all reflections included in the refinement: 0.3769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No