Information card for entry 7701089

Structure parameters

• Formula: C126 H80 B4 F60 N6 Na2 O8
• Calculated formula: C126 H80 B4 F60 N6 Na2 O8
• SMILES: [Na]12([F]c3c(F)c(c(F)c(F)c3F)[B](n3c([n](cc3)[B](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c3ccc(C(=[O]1)N1CCCCC1)cc3)(c1c(F)c(F)c([F][Na]3([F]c4c(F)c(c(F)c(F)c4F)[B](n4c([n](cc4)[B](c4c(F)c(F)c(F)c(F)c4F)(c4c(F)c(F)c(F)c(F)c4F)c4c(F)c(F)c(F)c(F)c4F)c4ccc(C(=[O]3)N3CCCCC3)cc4)(c3c(F)c(F)c([F]2)c(F)c3F)c2c(F)c(F)c(F)c(F)c2F)([O]2CCCC2)([O]2CCCC2)[O]2CCCC2)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 14.2164 ± 0.0017 Å
• b: 14.4515 ± 0.0017 Å
• c: 17.12 ± 0.002 Å
• α: 81.955 ± 0.002°
• β: 72.302 ± 0.002°
• γ: 67.813 ± 0.002°
• Cell volume: 3101.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.0484
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No