Information card for entry 7113415

Structure parameters

• Formula: C45 H43 B F24 N3 Na O
• Calculated formula: C45 H43 B F24 N3 Na O
• SMILES: [B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)[F][Na]12([N](C)(C)CC[N]2(CC[N]1(C)C)C)[O]1CCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• 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: 14.492 ± 0.004 Å
• b: 14.229 ± 0.004 Å
• c: 24.85 ± 0.007 Å
• α: 90°
• β: 103.181 ± 0.004°
• γ: 90°
• Cell volume: 4989 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No