Information card for entry 7216546

Structure parameters

• Common name: alpha lipoicacid nicotinamide co-crystal
• Formula: C14 H20 N2 O3 S2
• Calculated formula: C14 H20 N2 O3 S2
• Title of publication: From discovery to scale-up: α-lipoic acid : nicotinamide co-crystals in a continuous oscillatory baffled crystalliser
• Authors of publication: Zhao, Lihua; Raval, Vishal; Briggs, Naomi E. B.; Bhardwaj, Rajni M.; McGlone, Thomas; Oswald, Iain D. H.; Florence, Alastair J.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5769
• a: 26.292 ± 0.002 Å
• b: 5.2948 ± 0.0004 Å
• c: 34.158 ± 0.003 Å
• α: 90°
• β: 90.598 ± 0.004°
• γ: 90°
• Cell volume: 4754.9 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No