Information card for entry 7059827

Structure parameters

• Formula: C50 H68 Cl4 O4 S2
• Calculated formula: C50 H68 Cl4 O4 S2
• Title of publication: Inherent chirality through a simple dialkylation of 2,14-dithiacalix[4]arene
• Authors of publication: Kortus, D.; Kundrát, O.; Tlustý, M.; Čejka, J.; Dvořáková, H.; Lhoták, P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 34
• Pages of publication: 14496 - 14504
• a: 12.5461 ± 0.0007 Å
• b: 14.8294 ± 0.0007 Å
• c: 13.8774 ± 0.0008 Å
• α: 90°
• β: 100.353 ± 0.002°
• γ: 90°
• Cell volume: 2539.9 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections: 0.1283
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No