Information card for entry 1508163

Structure parameters

• Formula: C168 H176 Cl F49 Fe5 N32 O18.5 P8
• Calculated formula: C169.5 H176 Cl F48 Fe5 N32 O15 P8
• SMILES: [Fe]12345[n]6c7ccc(c6)CCc6c[n]8[Fe]9%10%11%12[N](=Cc8cc6)CCOCCOCC[N]9=Cc6[n]%10cc(cc6)CCc6c[n]8[Fe]9%10%13%14[n]%15c(c8cc6)ccc(c%15)CCc6c[n]8[Fe]%15%16%17%18[N](=Cc8cc6)CCOCCOCC[N]%15=Cc6[n]%16cc(cc6)CCc6c[n]8[Fe]%15%16%19%20[n]%21c(c8cc6)ccc(c%21)CCc6c[n]1c(cc6)C=[N]2CCOCCOCC[N]3=Cc1[n]4cc(cc1)CCc1c[n]%11c(cc1)c1[n]%12cc(cc1)CCc1c[n]9c(cc1)C=[N]%10CCOCCOCC[N]%13=Cc1[n]%14cc(cc1)CCc1c[n]%17c(cc1)c1[n]%18cc(cc1)CCc1c[n]%15c(cc1)C=[N]%16CCOCCOCC[N]%19=Cc1[n]%20cc(cc1)CCc1c[n]5c7cc1.[Cl-].[P](F)(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-].[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.O.O.O.OC.OC.OC
• Title of publication: A synthetic molecular pentafoil knot.
• Authors of publication: Ayme, Jean-François; Beves, Jonathon E.; Leigh, David A.; McBurney, Roy T.; Rissanen, Kari; Schultz, David
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 15 - 20
• a: 23.444 ± 0.005 Å
• b: 36.333 ± 0.007 Å
• c: 29.094 ± 0.007 Å
• α: 90°
• β: 105.335 ± 0.005°
• γ: 90°
• Cell volume: 23900 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.2497
• Residual factor for significantly intense reflections: 0.1382
• Weighted residual factors for significantly intense reflections: 0.35
• Weighted residual factors for all reflections included in the refinement: 0.4217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No