Université de Lille, CNRS, INRAE, Centrale Lille, UMR 8207 - UMET - Unité Matériaux et Transformations, F-59000 Lille, France.
European Synchrotron Radiation Facility, 71 avenue des Martyrs, 38000 Grenoble, France.
Acta Crystallogr C Struct Chem. 2021 Dec 1;77(Pt 12):800-806. doi: 10.1107/S2053229621012171. Epub 2021 Nov 22.
The crystal structure of the stable form of vitamin B2 or riboflavin (CHNO) was solved using high-resolution powder X-ray diffraction (PXRD). The high-resolution PXRD pattern of riboflavin was recorded at room temperature at the European Synchrotron Radiation Facility (Grenoble, France). The starting structural model was generated using a Monte Carlo simulated annealing method. The final structure was obtained through Rietveld refinement. The positions of the H atoms belonging to hydroxy groups were estimated from computational energy minimizations. The symmetry is orthorhombic with the space group P222 and the following lattice parameters: a = 20.01308, b = 15.07337 and c = 5.31565 Å.
采用高分辨率粉末 X 射线衍射（PXRD）法解析了稳定型维生素 B2（核黄素，CHNO）的晶体结构。在法国格勒诺布尔欧洲同步辐射装置（ESRF），于室温下记录了核黄素的高分辨率 PXRD 图谱。采用蒙特卡罗模拟退火方法生成起始结构模型，通过 Rietveld 精修得到最终结构。羟基 H 原子的位置是通过计算能量最小化法估算得到的。该晶体结构属于正交晶系，空间群为 P222，晶格参数分别为：a=20.01308 Å，b=15.07337 Å，c=5.31565 Å。
