#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/5900014.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_5900014 _journal_name_full 'J. Chem. Soc.' _journal_page_first 1316 _journal_year 1948 _chemical_formula_sum 'C2 H6 N4 O4' _chemical_name_systematic N,N'-Dinitroethanediamine _symmetry_Int_Tables_number 61 _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.67 _cell_length_b 8.67 _cell_length_c 6.16 _[local]_cod_data_source_file 015_dinitroethanediamine.cif _[local]_cod_data_source_block dinitroethanediamine 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 C C 8 c 0.035 0.005 0.107 N1 N1 8 c 0.165 0.028 0.074 N2 N2 8 c 0.215 0.167 0.043 O1 O1 8 c 0.327 0.173 0.014 O2 O2 8 c 0.146 0.278 0.057 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C C 1.52(2) C N 1.41(2) N N 1.33(2) O N 1.21(2) loop_ _geom_angle _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 125.35 O2 N2 O1 117.30 O1 N2 N1 118.15 N1 N2 O2 123.15 N2 N1 C 111.43 N1 C C 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\