Information card for entry 7035479

Structure parameters

• Formula: C48 H48 B F24 N4 Na O
• Calculated formula: C48 H48 B F24 N4 Na O
• SMILES: c1(cc(cc(c1)C(F)(F)F)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(cc(c1)C(F)(F)F)C(F)(F)F.[N]12(C)[Na]34([N](CC1)(CC[N]3(C)CC[N]4(C)CC2)C)[O]1CCCC1
• Title of publication: Aza-macrocyclic complexes of the Group 1 cations - synthesis, structures and density functional theory study.
• Authors of publication: Dyke, John; Levason, William; Light, Mark E.; Pugh, David; Reid, Gillian; Bhakhoa, Hanusha; Ramasami, Ponnadurai; Rhyman, Lydia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 31
• Pages of publication: 13853 - 13866
• a: 12.7958 ± 0.0009 Å
• b: 12.8488 ± 0.0009 Å
• c: 18.2627 ± 0.0013 Å
• α: 89.433 ± 0.004°
• β: 79.005 ± 0.004°
• γ: 64.414 ± 0.003°
• Cell volume: 2649.5 ± 0.3 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: 0.1086
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No