Information card for entry 7059828

Structure parameters

• Formula: C63 H82 Cl2 O4 S2
• Calculated formula: C63 H82.0015 Cl2 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: 13.1733 ± 0.0013 Å
• b: 13.5456 ± 0.0012 Å
• c: 19.6259 ± 0.0017 Å
• α: 73.045 ± 0.002°
• β: 86.981 ± 0.003°
• γ: 62.585 ± 0.003°
• Cell volume: 2959.9 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No