Information card for entry 7234857

Structure parameters

• Formula: C72 H126 Gd2 N4 O65 S8
• Calculated formula: C72 H126 Gd2 N4 O65 S8
• Title of publication: Influence of ortho- and meta-substituted N-heterocyclic dications towards the self-assembly of p-sulfonatocalix[4]arene
• Authors of publication: Loh, Sze Le; Sobolev, Alexandre N.; Lim, Siew Huah; Ling, Irene
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 52 - 60
• a: 15.2241 ± 0.0002 Å
• b: 17.7001 ± 0.0003 Å
• c: 20.5479 ± 0.0003 Å
• α: 100.785 ± 0.001°
• β: 96.463 ± 0.001°
• γ: 97.675 ± 0.001°
• Cell volume: 5336.4 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No