#------------------------------------------------------------------------------ #$Date: 2025-01-07 14:22:09 +0000 (Tue, 07 Jan 2025) $ #$Revision: 297171 $ #$URL: svn://www.crystallography.net/cod/cif/5/90/00/5900040.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 loop_ _publ_author_name 'Morrison, J. D.' 'Robertson, J. Monteath' _publ_section_title ; The crystal and molecular structure of certain dicarboxylic acids. Part VI. Sebacic acid ; _journal_name_full 'Journal of the Chemical Society' _journal_page_first 993 _journal_page_last 1001 _journal_paper_doi 10.1039/JR9490000993 _journal_year 1949 _chemical_formula_sum 'C10 H18 O4' _chemical_name_common 'Sebacic acid' _chemical_name_systematic 'Decanedioic acid' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yab' _space_group_name_H-M_alt 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 133.8(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.10(3) _cell_length_b 5.00(1) _cell_length_c 15.10(5) _cod_data_source_file 040_decanedioic_acid.cif _cod_data_source_block decanedioic_acid _cod_original_sg_symbol_H-M 'P 21/a' _cod_database_code 5900040 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z 3 -x,-y,-z 4 x+1/2,-y+1/2,z 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 _atom_site_attached_hydrogens _atom_site_calc_flag C1 C 4 e -0.022 0.054 0.037 0 d C2 C 4 e 0.038 -0.126 0.138 0 d C3 C 4 e 0.004 -0.019 0.215 0 d C4 C 4 e 0.064 -0.200 0.315 0 d C5 C 4 e 0.035 -0.114 0.396 0 d O1 O 4 e -0.050 0.096 0.372 ? d O2 O 4 e 0.103 -0.264 0.486 ? d H1 H 4 e -0.164 0.083 -0.025 0 d H2 H 4 e 0.039 0.244 0.072 0 d H3 H 4 e -0.017 -0.311 0.106 0 d H4 H 4 e 0.183 -0.153 0.200 0 d H5 H 4 e -0.139 0.008 0.153 0 d H6 H 4 e 0.061 0.169 0.247 0 d H7 H 4 e 0.003 -0.389 0.280 0 d H8 H 4 e 0.208 -0.228 0.378 0 d . . . . . . . 1 dum loop_ _citation_author_citation_id _citation_author_ordinal _citation_author_name 1 1 'Kitajgorodskij, A. I.' loop_ _citation_id _citation_coordinate_linkage _citation_title _citation_book_title _citation_country _citation_page_first _citation_page_last _citation_year _citation_book_publisher _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\