Information card for entry 7154777

Structure parameters

• Formula: C42 H45 Cl3 N6 O3
• Calculated formula: C42 H45 Cl3 N6 O3
• SMILES: N1=Cc2cc(cc(C=N[C@H]3[C@H](N=Cc4cc(cc(C=N[C@H]5[C@H](N=Cc6cc(cc(C=N[C@H]7[C@H]1CCCC7)c6O)Cl)CCCC5)c4O)Cl)CCCC3)c2O)Cl
• 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: 14.606 ± 0.0004 Å
• b: 18.7364 ± 0.0005 Å
• c: 14.7922 ± 0.0004 Å
• α: 90°
• β: 92.42 ± 0.002°
• γ: 90°
• Cell volume: 4044.48 ± 0.19 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: 0.0717
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No