Information card for entry 8102573

Structure parameters

• Chemical name: <i>Meso</i>-tetramethyl-<i>meso</i>-tetra(4-chloro-butyl)-calix[4]pyrrole
• Formula: C36 H48 Cl4 N4
• Calculated formula: C36 H48 Cl4 N4
• SMILES: CC1(c2ccc(C(c3[nH]c(C(c4ccc(C(c5ccc1[nH]5)(C)CCCCl)[nH]4)(C)CCCCl)cc3)(C)CCCCl)[nH]2)CCCCl
• Title of publication: Crystal structure of meso-tetramethyl-meso-tetra(4-chlorobutyl)calix[4]pyrrole, C36H48Cl4N4
• Authors of publication: Lai-Ping Zhang; Dao-Cheng Xia; Jian-Fang Ma
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 51
• a: 38.227 ± 0.0009 Å
• b: 10.469 ± 0.0005 Å
• c: 18.264 ± 0.0008 Å
• α: 90 ± 0.001°
• β: 97.189 ± 0.001°
• γ: 90 ± 0.005°
• Cell volume: 7251.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2664
• Weighted residual factors for all reflections included in the refinement: 0.3049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No