Supporting Datasets for "Experimental and computational study of the crystal packing of isoelectronic 4,11-diaza[5]helicene and 4,7,8,11-tetraaza[5]helicene"

The archive contains data of 4,11-diaza[5]helicene and 4,7,8,11-tetraaza[5]helicene obtained with the following software: - "Symmetry-Constrained Monte Carlo" program for crystal structure prediction (https://sites.unimi.it/xtal_chem_group/index.php/research/33-sc-mc) - "MiCMoS v2.4" software for molecular dynamics (https://Sites.Unimi.It/Xtal_chem_group/Index.Php/Research/5-Micmos) Data list: Folder "CSP": - Crystal Structure prediction outcomes - Molecular dynamics trajectories and files for best promising structures Folder "MD_expt_structures": - MD trajectories for crystal structures of 4,11-diaza[5]helicene and 4,7,8,11-tetraaza[5]helicene. *** See Readme.txt file within the archive for more details. Macetti G, Fontana F, Panigati M, Rizzo S, Vacchini M, Sironi L, Lo Presti L (2025) Experimental and computational study of the crystal packing of isoelectronic 4,11-diaza[5]helicene and 4,7,8,11-tetraaza[5]helicene. Structural Chemistry. Submitted本归档包含4,11-二氮杂[5]螺旋烯与4,7,8,11-四氮杂[5]螺旋烯的相关数据，相关数据通过以下软件获取： - 用于晶体结构预测的“对称性约束蒙特卡洛（Symmetry-Constrained Monte Carlo）”程序（链接：https://sites.unimi.it/xtal_chem_group/index.php/research/33-sc-mc） - 用于分子动力学模拟的“MiCMoS v2.4”软件（链接：https://Sites.Unimi.It/Xtal_chem_group/Index.Php/Research/5-Micmos） 数据列表： 文件夹“CSP”: - 晶体结构预测结果 - 最具潜力的候选结构对应的分子动力学轨迹及相关文件 文件夹“MD_expt_structures”: - 4,11-二氮杂[5]螺旋烯与4,7,8,11-四氮杂[5]螺旋烯晶体结构的分子动力学轨迹 *** 详见归档内的Readme.txt文件以获取更多细节。 Macetti G、Fontana F、Panigati M、Rizzo S、Vacchini M、Sironi L、Lo Presti L (2025) 等电子体4,11-二氮杂[5]螺旋烯与4,7,8,11-四氮杂[5]螺旋烯的晶体堆积实验与计算研究. 《结构化学（Structural Chemistry）》. 已投稿