Information card for entry 7234856

Structure parameters

• Formula: C576 H812 Cl Gd10 N24 Na O358 P6 S48
• Calculated formula: C576 H588 Cl Gd10 N24 Na O358 P6 S48
• 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: 22.4311 ± 0.0003 Å
• b: 36.5505 ± 0.0004 Å
• c: 43.3752 ± 0.0008 Å
• α: 90°
• β: 104.433 ± 0.002°
• γ: 90°
• Cell volume: 34439.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.2824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No