Information card for entry 7157611

Structure parameters

• Common name: cis,cis-indigo dimer
• Formula: C32 H19 N4 O4.5
• Calculated formula: C32 H19 N4 O4.5
• SMILES: O=C1c2c(N[C@@]31N1c4c(C(=O)C1=C1N([C@]53Nc3c(C5=O)cccc3)c3c(C1=O)cccc3)cccc4)cccc2.O=C1c2c(N[C@]31N1c4c(C(=O)C1=C1N([C@@]53Nc3c(C5=O)cccc3)c3c(C1=O)cccc3)cccc4)cccc2.O
• Title of publication: Discovery and properties of a new indigoid structure type based on dimeric cis-indigos.
• Authors of publication: Hong, Hyejin; Conover, Cassidy M.; Hofsommer, Dillon T.; Sanz, Corey A.; Hicks, Robin G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5838 - 5842
• a: 27.7629 ± 0.0015 Å
• b: 10.8917 ± 0.0006 Å
• c: 17.5795 ± 0.0009 Å
• α: 90°
• β: 113.574 ± 0.004°
• γ: 90°
• Cell volume: 4872.1 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No