Information card for entry 7154778

Structure parameters

• Formula: C42 H45 Br3 N6 O3
• Calculated formula: C42 H45 Br3 N6 O3
• SMILES: [C@H]12[C@@H](CCCC1)N=Cc1c(c(cc(c1)Br)C=N[C@H]1[C@@H](CCCC1)N=Cc1c(c(cc(c1)Br)C=N[C@H]1[C@@H](CCCC1)N=Cc1c(c(cc(c1)Br)C=N2)O)O)O
• Title of publication: Readily prepared inclusion forming chiral calixsalens.
• Authors of publication: Janiak, Agnieszka; Petryk, Małgorzata; Barbour, Leonard J.; Kwit, Marcin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 669 - 673
• a: 14.5208 ± 0.0002 Å
• b: 19.0262 ± 0.0003 Å
• c: 14.9678 ± 0.0002 Å
• α: 90°
• β: 91.832 ± 0.001°
• γ: 90°
• Cell volume: 4133.12 ± 0.1 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No