Information card for entry 7057606

Structure parameters

• Formula: C68 H80 B2 Na2 O10
• Calculated formula: C68 H80 B2 Na2 O10
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[O]2CC[O]3[Na]452[O]1CC[O]5CC[O]4CC3
• Title of publication: A high temperature reversible phase transition in a supramolecular complex of 15-crown-5 with tetraphenylboron sodium
• Authors of publication: Yuan, Guo-Jun; Liu, Shao-Xian; Tian, Zheng-Fang; Ren, Xiao-Ming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 14943
• a: 13.0154 ± 0.0013 Å
• b: 12.387 ± 0.0013 Å
• c: 20.7837 ± 0.0018 Å
• α: 90°
• β: 112.885 ± 0.005°
• γ: 90°
• Cell volume: 3087 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No