Information card for entry 1568656

Structure parameters

• Chemical name: compound 12O-AzCN-PhS12
• Formula: C41 H59 N O S
• Calculated formula: C41 H59 N O S
• Title of publication: Tailoring liquid crystalline self-assembly and de Vries behavior of azulenes <i>via</i> lateral and core substitution.
• Authors of publication: Schulz, Finn; Lutz, Bettina; Rück, Daniel; Batman, Derman; Frey, Wolfgang; Laschat, Sabine
• Journal of publication: Soft matter
• Year of publication: 2023
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 2397 - 2406
• a: 63.421 ± 0.005 Å
• b: 5.4344 ± 0.0004 Å
• c: 22.0542 ± 0.0015 Å
• α: 90°
• β: 107.341 ± 0.004°
• γ: 90°
• Cell volume: 7255.6 ± 0.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No