Information card for entry 1568657

Structure parameters

• Chemical name: compound 12S-AzCN-PhO12
• 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: 36.366 ± 0.002 Å
• b: 14.446 ± 0.0008 Å
• c: 6.8454 ± 0.0004 Å
• α: 90°
• β: 90.421 ± 0.004°
• γ: 90°
• Cell volume: 3596.1 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No