The crystal structure of the β-phase of Pigment Yellow 110 was determined from X-ray Powder Diffraction (XRPD) data. The crystal structure of the α-phase (Erk et al., CrystEngComm 2004, 6, 474) is re-refined against the original XRPD data to modern-day standards. Dispersion-corrected density functional theory calculations are used to complement the powder data. The α- and β-form crystallise in P 1 ‾ $P\overline{1}$ and P21/c, respectively, with the P.Y. 110 molecule occupying a centre of symmetry in both forms. Both polymorphs are layered structures consisting of infinite chains of hydrogen-bonded molecules.

中文翻译：

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X 射线粉末衍射数据中颜料黄 110 两相的晶体结构

颜料黄 110 的 β 相晶体结构由 X 射线粉末衍射 (XRPD) 数据确定。α 相的晶体结构（Erk 等人，水晶工程通讯2004, 6, 474) 根据原始 XRPD 数据重新精炼为现代标准。色散校正密度泛函理论计算用于补充粉末数据。α-和β-形式结晶于 P 1个 ‾ $P\上划线{1}$ 和P2个1个/C，分别与 PY 110 分子占据两种形式的对称中心。两种多晶型物都是由无限的氢键分子链组成的层状结构。