Information card for entry 7063066

Structure parameters

• Chemical name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl (Z)-(4-(1-cyano-2-(thiophen-3-yl)vinyl)phenyl)carbamate
• Formula: C41 H54 N2 O2 S
• Calculated formula: C41 H54 N2 O2 S
• Title of publication: Cholesterol-appended cyanostyryl thiophene positional isomers with multistimuli responsive emission switching and liquid crystalline properties
• Authors of publication: Ramya, Nelliyulla Kappumchalil; Athira, Parappurath; Mathews, Manoj; Shankar Rao, Doddamane S.; Thomas, Reji
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 13
• Pages of publication: 5911 - 5918
• a: 18.357 ± 0.011 Å
• b: 12.475 ± 0.007 Å
• c: 18.564 ± 0.013 Å
• α: 90°
• β: 115.78 ± 0.02°
• γ: 90°
• Cell volume: 3828 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1327
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No