#------------------------------------------------------------------------------ #$Date: 2014-07-11 16:38:41 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120070 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/90/00/5900016.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_5900016 _journal_name_full 'J. Am. Chem. Soc.' _journal_page_first 1258 _journal_volume 62 _journal_year 1940 _chemical_formula_sum 'C2 H4 N4' _chemical_name_systematic Dicyandiamide _symmetry_Int_Tables_number 15 _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 115.33 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.00 _cell_length_b 4.44 _cell_length_c 13.12 _[local]_cod_data_source_file 017_dicyandiamide.cif _[local]_cod_data_source_block dicyandiamide _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C1 8 f 0.128 0.103 -0.072 C2 C2 8 f 0.114 0.171 0.093 N1 N2 8 f 0.163 -0.037 -0.126 N2 N2 8 f 0.092 0.251 -0.015 N3 N3 8 f 0.179 -0.061 0.143 N4 N4 8 f 0.070 0.334 0.143 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C2 N4 1.34(2) C2 N3 1.37(2) C2 N2 1.36(2) N2 C1 1.29(2) C1 N1 1.22(2) loop_ _geom_angle _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 124(5) N4 C2 N3 116(5) N4 C2 N2 120(5) N3 C2 N2 120(5) C2 N2 C1 loop_ _citation_id _citation_coordinate_linkage _citation_title _citation_book_title _citation_country _citation_page_first _citation_page_last _citation_year _citation_book_publisher _[local]_cod_citation_special_details 1 yes ? 'Organicheskaja Kristallokhimija' USSR ? ? 1955 'Izdatel'stvo Akademii Nauk SSSR' ; Coordinates are presented as published in this book, Kitajgorodskij's "Organicheskaja Kristallokhimija", keyed in manually. Saulius Gra\