Information card for entry 1508034

Structure parameters

• Formula: C126 H142 B2 N7 Na O8
• Calculated formula: C126 H127 B2 N7 Na O8
• SMILES: [Na]123([O]4[B]56Oc7ccc(cc7c7c4c(cc(c7)C(C)(C)C)c4cc(ccc4)c4cc(ccc4)c4c7[O]3[B]3(Oc8c(c7cc(c4)C(C)(C)C)cc(cc8)C(C)(C)C)Oc4ccc(cc4c4c([O]13)c(cc(c4)C(C)(C)C)c1cc(ccc1)c1cc(ccc1)c1c([O]25)c(cc(c1)C(C)(C)C)c1c(O6)ccc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)[N]#CC.[N+](C)(C)(C)Cc1ccccc1.N#CC.N#CC.CC#N.N#CC.CC#N
• Title of publication: Ion-triggered spring-like motion of a double helicate accompanied by anisotropic twisting.
• Authors of publication: Miwa, Kazuhiro; Furusho, Yoshio; Yashima, Eiji
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 444 - 449
• a: 15.661 ± 0.002 Å
• b: 27.148 ± 0.004 Å
• c: 26.357 ± 0.004 Å
• α: 90°
• β: 95.726 ± 0.003°
• γ: 90°
• Cell volume: 11150 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No