Information card for entry 7701091

Structure parameters

• Formula: C63 H42 B2 Cl2 F30 N3 Na O3
• Calculated formula: C63 H42 B2 Cl2 F30 N3 Na O3
• SMILES: [B](n1cc[n]([B](c2c(c(c(c(F)c2F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)c1c1ccc(cc1)C(=O)N(CCCC)CCCC)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(F)c(F)c1F)F)F.O1CCCC1.[Na+].O1CCCC1.C(Cl)Cl
• Title of publication: Imidazolyl-phenyl (IMP) anions: a modular structure for tuning solubility and coordinating ability.
• Authors of publication: Wozniak, Derek I.; Hicks, Andrew J.; Sabbers, William A.; Dobereiner, Graham E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 37
• Pages of publication: 14138 - 14155
• a: 33.184 ± 0.003 Å
• b: 15.7566 ± 0.0014 Å
• c: 26.172 ± 0.002 Å
• α: 90°
• β: 109.217 ± 0.002°
• γ: 90°
• Cell volume: 12922 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 8
• 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: 0.1486
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2463
• Weighted residual factors for all reflections included in the refinement: 0.2826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No