Information card for entry 4038152

Structure parameters

• Formula: C45 H53 N O8
• Calculated formula: C45 H53 N O8
• SMILES: Oc1c2cc(c(O)c1C)C(c1c(O)c(c(O)c(c1)C(c1c(O)c(c(O)c(c1)C(c1c(O)c(c(O)c(c1)C2CC)C)CC)C)CC)C)CC.n1ccccc1
• Title of publication: Bringing a Molecular Plus One: Synergistic Binding Creates Guest-Mediated Three Component Complexes.
• Authors of publication: Taimoory, S. Maryamdokht; Twum, Kwaku; Dashti, Mohadeseh; Pan, FangFang; Lahtinen, Manu; Rissanen, Kari; Puttreddy, Rakesh; Trant, John F.; Beyeh, Ngong Kodiah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 11.9373 ± 0.0007 Å
• b: 17.1695 ± 0.0008 Å
• c: 19.1617 ± 0.0011 Å
• α: 90°
• β: 106.874 ± 0.006°
• γ: 90°
• Cell volume: 3758.2 ± 0.4 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No