Information card for entry 7125560

Structure parameters

• Formula: C93 H108 F9 N6 Na3 O21 S3
• Calculated formula: C95.5995 H102 F7.7985 N7.5 Na3 O21.2985 S2.5995
• SMILES: c12c3c(cc4c1cccc4)CN(=[O][Na]14([O]=N(Cc5c6c(c7c(c5)cccc7)c5c7c(cc8c5cccc8)CN(=[O][Na]5([O]=N(Cc8c(c2c2c(c8)cccc2)O[Na]2(O3)(O6)(O7)(Oc3c(c6c(cc3CN(=[O]1)(CC)CC)cccc6)c1c(c(cc3c1cccc3)CN(=[O]5)(CC)CC)O2)O4)(CC)CC)(OS(=O)(=O)C(F)(F)F)[OH2])(CC)CC)(CC)CC)[OH2])(CC)CC.c12c3c(cc4c1cccc4)CN(=[O][Na]14([O]=N(Cc5c6c(c7c(c5)cccc7)c5c7c(cc8c5cccc8)CN(=[O][Na]58([O]=N(Cc9c(c2c2c(c9)cccc2)O[Na]2(O3)(O6)(O7)Oc3c(c6c(cc3CN(=[O]1)(CC)CC)cccc6)c1c(c(cc3c1cccc3)CN(=[O]5)(CC)CC)O2)(CC)CC)[O]=S(O8)(=O)C(F)(F)F)(CC)CC)(CC)CC)[O]=S(=O)(O4)C(F)(F)F)(CC)CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC.N#CC.N#CC
• Title of publication: Self-assembly of a stereoselective trinuclear sodium/lithium triple helix.
• Authors of publication: Capó, Magdalena; Saá, José M; Alvarez, Angel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1982 - 1983
• a: 34.5427 ± 0.0011 Å
• b: 23.4946 ± 0.0007 Å
• c: 27.6861 ± 0.0009 Å
• α: 90°
• β: 96.908 ± 0.001°
• γ: 90°
• Cell volume: 22306 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.3341
• Residual factor for significantly intense reflections: 0.1996
• Weighted residual factors for significantly intense reflections: 0.4745
• Weighted residual factors for all reflections included in the refinement: 0.5419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.544
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No