Information card for entry 4037195

Structure parameters

• Formula: C86 H98 B2 Cl F8 N5 O4
• Calculated formula: C86 H98 B2 Cl F8 N5 O4
• SMILES: c1cc(ccc1C#Cc1c(c(c(C2=CC(c3c(c(c(C#Cc4ccc(cc4)F)[nH]3)CC)CC)=[O][B](O2)(F)F)[nH]1)CC)CC)F.c1cc(ccc1C#Cc1c(c(c(C2=CC(c3c(c(c(C#Cc4ccc(cc4)F)[nH]3)CC)CC)=[O][B](O2)(F)F)[nH]1)CC)CC)F.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Ion-Pairing Crystal Polymorphs of Interlocked [2 + 1]-Type Receptor-Anion Complexes.
• Authors of publication: Yamakado, Ryohei; Sato, Ryuma; Shigeta, Yasuteru; Maeda, Hiromitsu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8530 - 8536
• a: 13.613 ± 0.002 Å
• b: 17.506 ± 0.005 Å
• c: 17.927 ± 0.005 Å
• α: 108.335 ± 0.012°
• β: 101.007 ± 0.004°
• γ: 90.798 ± 0.004°
• Cell volume: 3968.1 ± 1.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No