Information card for entry 1502888

Structure parameters

• Common name: MA30
• Chemical name: frechet08
• Formula: C74 H81 F24 N11 O5 P4
• Calculated formula: C74 H79 F24 N11 O5 P4
• SMILES: c12cccc3c(cccc13)C=NCCOCCOCCN=Cc1ccc(cc1)C=NCCOCCOCCN=C2.c1cc2cc[n+]1Cc1ccc(C[n+]3ccc(c4cc[n+](Cc5ccc(C[n+]6ccc2cc6)cc5)cc4)cc3)cc1.C(#N)C.C(#N)C.C(#N)C.[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-].O
• 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: 13.4848 ± 0.0007 Å
• b: 14.4359 ± 0.0007 Å
• c: 22.2157 ± 0.0016 Å
• α: 101.795 ± 0.004°
• β: 98.237 ± 0.004°
• γ: 104.531 ± 0.003°
• Cell volume: 4010.6 ± 0.4 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: 0.0889
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No