Information card for entry 1502887

Structure parameters

• Formula: C78 H89 F24 N15 O4 P4
• Calculated formula: C78 H88.55 F24 N15 O4 P4
• SMILES: C1=NCCOCCOCCN=Cc2ccc(cc2)C=NCCOCCOCCN=Cc2ccc1cc2.[n+]12ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Dual selectivity expressed in [2 + 2 + 1] dynamic clipping of unsymmetrical [2]catenanes.
• Authors of publication: Koshkakaryan, Gayane; Cao, Dennis; Klivansky, Liana M.; Teat, Simon J.; Tran, Jasper L.; Liu, Yi
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1528 - 1531
• a: 13.7376 ± 0.0015 Å
• b: 16.7733 ± 0.0018 Å
• c: 19.374 ± 0.002 Å
• α: 79.133 ± 0.002°
• β: 86.956 ± 0.002°
• γ: 79.334 ± 0.002°
• Cell volume: 4307.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No