Information card for entry 4034630

Structure parameters

• Formula: C31 H34 Cl2 N4
• Calculated formula: C31 H34 Cl2 N4
• SMILES: c12[C@](c3[nH]c(C(c4ccc([C@](c5ccc([nH]5)C(c(cc1)[nH]2)(C)C)(C#C)C)[nH]4)(C)C)cc3)(C#C)C.C(Cl)Cl
• Title of publication: meso-Bis(ethynyl) Versus meso-Bis(aryl) Calix[4]pyrroles: Dimensionally Well-Modulated Receptors That Can Regulate the Anion Binding Domains.
• Authors of publication: Dutta, Ranjan; Samala, Srinivas; Jo, Hongil; Ok, Kang Min; Lee, Chang-Hee
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6851 - 6857
• a: 10.3734 ± 0.0005 Å
• b: 10.4862 ± 0.0005 Å
• c: 16.0455 ± 0.0007 Å
• α: 71.411 ± 0.002°
• β: 82.811 ± 0.003°
• γ: 60.942 ± 0.002°
• Cell volume: 1445.17 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No