#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/5900040.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_5900040 _journal_name_full 'J. Chem. Soc.' _journal_page_first 993 _journal_year 1949 _chemical_formula_sum 'C10 H18 O4' _chemical_name_systematic 'Decanedioic acid' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 133.8 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.10 _cell_length_b 5.00 _cell_length_c 15.10 _[local]_cod_data_source_file 040_decanedioic_acid.cif _[local]_cod_data_source_block decanedioic_acid _[local]_cod_cif_authors_sg_H-M 'P 21/a' 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 4 e -0.022 0.054 0.037 C2 C2 4 e 0.038 -0.126 0.138 C3 C3 4 e 0.004 -0.019 0.215 C4 C4 4 e 0.064 -0.200 0.315 C5 C5 4 e 0.035 -0.114 0.396 O1 O1 4 e -0.050 0.096 0.372 O2 O2 4 e 0.103 -0.264 0.486 H1 H1 4 e -0.164 0.083 -0.025 H2 H2 4 e 0.039 0.244 0.072 H3 H3 4 e -0.017 -0.311 0.106 H4 H4 4 e 0.183 -0.153 0.200 H5 H5 4 e -0.139 0.008 0.153 H6 H6 4 e 0.061 0.169 0.247 H7 H7 4 e 0.003 -0.389 0.280 H8 H8 4 e 0.208 -0.228 0.378 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C5 1.24(3) O2 C5 1.27(3) C5 C4 1.51(3) C3 C4 1.48(3) C3 C2 1.59(3) C2 C1 1.50(3) C1 C6 1.54(3) loop_ _geom_angle _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 114 C6 C1 C2 115 C1 C2 C3 114 C2 C3 C4 118 C3 C4 C5 120 C4 C5 O1 124 O1 C5 O2 116 C4 C5 O2 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\