Information card for entry 4513026

Structure parameters

• Formula: C52 H66 N2 O12
• Calculated formula: C52 H66 N2 O12
• Title of publication: Computationally Assisted (Solid-State Density Functional Theory) Structural (X-ray) and Vibrational Spectroscopy (FT-IR, FT-RS, TDs-THz) Characterization of the Cardiovascular Drug Lacidipine
• Authors of publication: Drużbicki, Kacper; Mielcarek, Jadwiga; Kiwilsza, Anna; Toupet, Loic; Collet, Eric; Pajzderska, Aleksandra; Wąsicki, Jan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2817
• a: 7.8582 ± 0.0002 Å
• b: 22.8598 ± 0.0005 Å
• c: 13.8341 ± 0.0005 Å
• α: 90°
• β: 90.02 ± 0.003°
• γ: 90°
• Cell volume: 2485.11 ± 0.12 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.737
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No