#------------------------------------------------------------------------------ #$Date: 2009-04-13 20:03:31 +0300 (Mon, 13 Apr 2009) $ #$Revision: 621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100196.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_1100196 _chemical_formula_sum 'C19 H16 O1' _chemical_formula_moiety ; C19 H16 O1 ; _journal_year 2000 _journal_name_full 'Private Communication' loop_ _publ_author_name "K.Harms" "M.Marsch" _chemical_name_systematic ; 1-(2-Hydroxyprop-2-yl)pyrene ; _cell_volume 6278.279 _exptl_crystal_density_diffrn 1.239 _diffrn_ambient_temperature ? _refine_ls_R_factor_gt 5.07 _refine_ls_wR_factor_gt 5.07 _symmetry_cell_setting rhombohedral _symmetry_space_group_name_H-M 'R -3' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -1/3+x,1/3+y,1/3+z 5 -1/3-y,1/3+x-y,1/3+z 6 -1/3-x+y,1/3-x,1/3+z 7 1/3+x,-1/3+y,-1/3+z 8 -1/3+y,1/3-x+y,1/3-z 9 -1/3+x-y,1/3+x,1/3-z 10 -x,-y,-z 11 y,-x+y,-z 12 x-y,x,-z 13 1/3-x,-1/3-y,-1/3-z 14 1/3+y,-1/3-x+y,-1/3-z 15 1/3+x-y,-1/3+x,-1/3-z 16 -1/3-x,1/3-y,1/3-z 17 1/3-y,-1/3+x-y,-1/3+z 18 1/3-x+y,-1/3-x,-1/3+z _cell_length_a 30.5918(13) _cell_length_b 30.5918(13) _cell_length_c 7.7464(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 18 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.91806(5) 0.01406(5) 0.03770(18) H1 H 0.9122(9) -0.0184(10) 0.000(3) C1 C 0.74943(11) -0.09307(10) 0.2366(4) H2 H 0.7301(10) -0.1189(10) 0.332(3) C2 C 0.80046(10) -0.06145(9) 0.2656(4) H3 H 0.8153(9) -0.0677(10) 0.380(3) C3 C 0.83126(8) -0.02544(8) 0.1449(3) C4 C 0.80868(7) -0.02093(7) -0.0089(3) C5 C 0.83588(8) 0.01538(8) -0.1416(3) H4 H 0.8713(8) 0.0375(8) -0.123(3) C6 C 0.81332(9) 0.01757(9) -0.2883(3) H5 H 0.8328(8) 0.0448(8) -0.378(3) C7 C 0.76125(9) -0.01546(9) -0.3218(3) C8 C 0.73751(13) -0.01343(14) -0.4719(4) H6 H 0.7579(10) 0.012(1) -0.545(3) C9 C 0.68696(16) -0.04534(18) -0.4976(6) H7 H 0.6707(15) -0.0428(13) -0.593(5) C10 C 0.65892(15) -0.08037(17) -0.3753(6) H8 H 0.6233(13) -0.1042(12) -0.394(4) C11 C 0.68043(10) -0.08446(11) -0.2227(4) C12 C 0.65260(13) -0.12010(14) -0.0921(6) H9 H 0.6155(14) -0.1435(13) -0.110(4) C13 C 0.67318(12) -0.12365(12) 0.0518(6) H10 H 0.6567(11) -0.1475(10) 0.149(3) C14 C 0.72644(9) -0.09061(9) 0.0873(4) C15 C 0.73294(8) -0.05136(9) -0.1942(3) C16 C 0.75635(8) -0.05423(8) -0.0383(3) C17 C 0.88730(8) 0.00875(8) 0.1864(3) C18 C 0.90565(14) -0.01089(11) 0.3336(4) H11 H 0.8979(9) -0.0466(9) 0.314(3) H12 H 0.9436(11) 0.0113(10) 0.344(3) H13 H 0.8884(11) -0.0102(10) 0.447(4) C19 C 0.89785(12) 0.06186(9) 0.2309(4) H14 H 0.8893(9) 0.0783(10) 0.130(3) H15 H 0.8773(9) 0.0602(9) 0.330(3) H16 H 0.9360(11) 0.0855(10) 0.258(3)