data_global _chemical_name_mineral 'Acetamide' loop_ _publ_author_name 'Jeffrey G A' 'Ruble J R' 'McMullan R K' 'DeFrees D J' 'Binkley J S' 'Pople J A' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 36 _journal_year 1980 _journal_page_first 2292 _journal_page_last 2299 _publ_section_title ; Neutron diffraction at 23 K and ab initio molecular-orbital studies of molecular structure of acetamide Note: T = 23 K ; _database_code_amcsd 0019020 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'C2 H5 O N' _cell_length_a 11.513 _cell_length_b 11.513 _cell_length_c 12.883 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1478.852 _exptl_crystal_density_diffrn 1.194 _symmetry_space_group_name_H-M 'R 3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 0.47665 0.12990 0.03599 C2 0.34109 0.00387 0.03924 H1 0.24290 -0.18290 0.10620 H2 0.41820 -0.09310 0.12350 H3 0.48790 0.18850 0.10510 H4 0.55750 0.10840 0.03510 H5 0.48380 0.19080 -0.02980 O 0.24111 -0.00060 -0.00229 N 0.33393 -0.10004 0.09090 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.00650 0.00660 0.01010 0.00120 -0.00010 0.00010 C2 0.00450 0.00470 0.00670 0.00170 -0.00010 0.00010 H1 0.01500 0.01500 0.02800 0.00300 0.00100 0.00500 H2 0.01500 0.02100 0.02700 0.01000 -0.00500 0.00400 H3 0.03700 0.03000 0.03300 -0.00100 0.00500 -0.01800 H4 0.01700 0.02600 0.09000 0.01100 0.00400 0.00300 H5 0.03500 0.03000 0.03500 -0.00200 -0.00900 0.02000 O 0.00570 0.00620 0.01120 0.00260 -0.00160 0.00090 N 0.00700 0.00710 0.01060 0.00310 -0.00050 0.00210