Information card for entry 1508579

Structure parameters

• Formula: C144 H184 N2 O8
• Calculated formula: C144 H184 N2 O8
• SMILES: C(C#CC#CC#CC#CC#CC#CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c12nc3ccc1ccc1ccc(nc21)c1ccc(cc1)OCCCCCCOc1cc(OCCCCCCOc2ccc3cc2)ccc1.OC.OC.OC.OC
• Title of publication: Synthesis of polyyne rotaxanes.
• Authors of publication: Movsisyan, Levon D.; Kondratuk, Dmitry V.; Franz, Michael; Thompson, Amber L.; Tykwinski, Rik R.; Anderson, Harry L.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3424 - 3426
• a: 13.3026 ± 0.0006 Å
• b: 19.4275 ± 0.0009 Å
• c: 26.7908 ± 0.001 Å
• α: 97.176 ± 0.003°
• β: 102.427 ± 0.003°
• γ: 92.395 ± 0.003°
• Cell volume: 6691.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1055
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for all reflections: 0.2666
• Weighted residual factors for significantly intense reflections: 0.2515
• Weighted residual factors for all reflections included in the refinement: 0.2665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9986
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Duplicate of: 1507864
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No