Information card for entry 4121245

Structure parameters

• Formula: C56 H36 Br2 N6 O2 Zn
• Calculated formula: C56 H36 Br2 N6 O2 Zn
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Zn]([n]78)(n56)[n]34)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.Brc1ccc(nc1)C=O.n1c(C=O)ccc(Br)c1
• Title of publication: From 3-Fold Completive Self-Sorting of a Nine-Component Library to a Seven-Component Scalene Quadrilateral
• Authors of publication: Manik Lal Saha; Michael Schmittel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17743 - 17746
• a: 9.2727 ± 0.0005 Å
• b: 11.474 ± 0.0006 Å
• c: 11.7505 ± 0.0006 Å
• α: 83.171 ± 0.001°
• β: 77.189 ± 0.001°
• γ: 66.477 ± 0.001°
• Cell volume: 1117.12 ± 0.1 ų
• Cell temperature: 166 ± 2 K
• Ambient diffraction temperature: 166 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No