Information card for entry 7157609

Structure parameters

• Common name: cis,trans-indigo dimer
• Formula: C32 H18 N4 O4
• Calculated formula: C32 H18 N4 O4
• SMILES: O=C1c2c(N[C@]31N1C(=C4N([C@]53Nc3c(C5=O)cccc3)c3c(C4=O)cccc3)C(=O)c3c1cccc3)cccc2.O=C1c2c(N[C@@]31N1C(=C4N([C@@]53Nc3c(C5=O)cccc3)c3c(C4=O)cccc3)C(=O)c3c1cccc3)cccc2
• 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: 15.8835 ± 0.0003 Å
• b: 7.9818 ± 0.0002 Å
• c: 18.7804 ± 0.0004 Å
• α: 90°
• β: 98.45 ± 0.001°
• γ: 90°
• Cell volume: 2355.11 ± 0.09 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No