Information card for entry 7126320

Structure parameters

• Formula: C93 H95 B F24 N4 O3
• Calculated formula: C93 H95 B F24 N4 O3
• SMILES: O1Cc2ccc(CN(Cc3cc(ccc3)CN(Cc3ccc(COCCOCC1)cc3)C)C)cc2.n1(c[n+](cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Interlocking increases the persistence of N-heterocyclic carbenes in solution.
• Authors of publication: Hsueh, Fang-Che; Tsai, Chi-You; Lai, Chien-Chen; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Sheng-Hsien
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 35
• Pages of publication: 4773 - 4776
• a: 18.9774 ± 0.0003 Å
• b: 14.0644 ± 0.0002 Å
• c: 34.0542 ± 0.0004 Å
• α: 90°
• β: 91.842 ± 0.001°
• γ: 90°
• Cell volume: 9084.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0853
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No