Information card for entry 4135221

Structure parameters

• Formula: C224 H388 Cr15 F17 N4 Ni4 O77 S2
• Calculated formula: C224 H388 Cr15 F17 N4 Ni4 O77 S2
• SMILES: [Cr]12345[F][Ni]67([F][Cr]89([F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr]%16%17([F][Cr]([F]1)([O]=C(O%16)C(C)(C)C)([O]=C(O4)C(C)(C)C)(OC(=[O]%17)C(C)(C)C)OC(=[O]5)C(C)(C)C)([O]=C(O%14)C(C)(C)C)OC(=[O]%15)C(C)(C)C)([O]=C(O%12)C(C)(C)C)OC(=[O]%13)C(C)(C)C)([O]=C(O%10)C(C)(C)C)OC(=[O]%11)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]9)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]3)C(C)(C)C.[Cr]12345[F][Cr]67([F][Cr]89([F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr]%16%17([F][Ni]([F]1)([O]=C(O2)C(C)(C)C)([O]=C(O%16)C(C)(C)C)(OC(=[O]%17)C(C)(C)C)OC(=[O]3)C(C)(C)C)([O]=C(O%14)C(C)(C)C)OC(=[O]%15)C(C)(C)C)([O]=C(O%12)C(C)(C)C)OC(=[O]%13)C(C)(C)C)([O]=C(O%10)C(C)(C)C)OC(=[O]%11)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]9)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)([O]=C(O4)C(C)(C)C)OC(=[O]5)C(C)(C)C.[Cr]1234([F]5[Ni]6([n]7ccc(cc7)CC[NH2+]Cc7ccc(SC)cc7)([O]=C(O[Ni]5([n]5ccc(CC[NH2+]Cc7ccc(SC)cc7)cc5)([O]=C(O3)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]4)C(C)(C)C)C(C)(C)C)([O]=C(O1)C(C)(C)C)OC(=[O]2)C(C)(C)C)[O]1CCCC1
• Title of publication: Conformational flexibility of hybrid [3]- and [4]-rotaxanes.
• Authors of publication: Lockyer, Selena J.; Nawaz, Selina; Brookfield, Adam; Fielding, Alistair J.; Vitorica-Yrezabal, Inigo J; Timco, Grigore A.; Burton, Neil A.; Bowen, Alice M.; Winpenny, Richard E. P.; McInnes, Eric J. L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 30.2999 ± 0.0014 Å
• b: 32.5605 ± 0.0013 Å
• c: 34.8099 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 34343 ± 3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1921
• Residual factor for significantly intense reflections: 0.1808
• Weighted residual factors for significantly intense reflections: 0.4311
• Weighted residual factors for all reflections included in the refinement: 0.4414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.888
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No