Information card for entry 7113417

Structure parameters

• Formula: C50 H52 B F24 N4 Na O
• Calculated formula: C50 H52 B F24 N4 Na O
• SMILES: c1(cc(cc(C(F)(F)F)c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[N]12(C)CC[N]3(CCC[N]4(C)CC[N](C)(CCC1)[Na]234[O]1CCCC1)C
• Title of publication: Unexpected neutral aza-macrocycle complexes of sodium
• Authors of publication: Matthew Everett; Andrew Jolleys; William Levason; David Pugh; Gillian Reid
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5843
• a: 12.784 ± 0.002 Å
• b: 12.8958 ± 0.0019 Å
• c: 18.089 ± 0.002 Å
• α: 91.602 ± 0.002°
• β: 98.258 ± 0.003°
• γ: 114.446 ± 0.002°
• Cell volume: 2674 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No