#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100250.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_1100250 _chemical_formula_sum 'C28 H50 O8' _chemical_formula_moiety ; C28 H50 O8 ; _journal_year 2002 _journal_name_full 'Private Communication' loop_ _publ_author_name "K.Harms" _chemical_name_systematic ; 2,2,2',2',2'',2'',2''',2''',5,5',5'',5'''-Dodecamethyl-4,4':6',4'':6'',4'''-qu ater-1,3-dioxane ; _cell_volume 2932.321 _exptl_crystal_colour 'colorless.' _exptl_crystal_density_diffrn 1.166 _exptl_crystal_description 'nugget' _diffrn_ambient_temperature 193 _refine_ls_R_factor_gt 6.84 _refine_ls_wR_factor_gt 6.84 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 10.0153(10) _cell_length_b 16.3832(16) _cell_length_c 17.871(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 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 C1 C 0.2375(7) 0.9263(4) 0.7912(4) O1 O 0.2853(4) 0.8660(3) 0.8402(2) C2 C 0.4256(6) 0.8708(4) 0.8560(4) H1 H 0.47540 0.86360 0.80790 C3 C 0.4589(7) 0.9551(4) 0.8873(4) H2 H 0.41440 0.96170 0.93700 C4 C 0.4027(9) 1.0178(4) 0.8332(4) H3 H 0.41650 1.07310 0.85410 H4 H 0.45220 1.01440 0.78540 O2 O 0.2650(5) 1.0059(3) 0.8193(3) C5 C 0.4401(6) 0.7588(4) 1.0351(3) O3 O 0.4052(4) 0.8156(2) 0.9800(2) C6 C 0.4631(6) 0.8020(4) 0.9076(3) H5 H 0.56230 0.80290 0.91360 C7 C 0.4244(6) 0.7171(4) 0.8799(3) H6 H 0.32510 0.71470 0.87440 C8 C 0.4675(6) 0.6555(4) 0.9417(3) H7 H 0.56660 0.65930 0.94730 C9 C 0.2854(8) 0.9156(4) 0.7124(3) H8 H 0.38320 0.91640 0.71150 H9 H 0.25090 0.96020 0.68130 H10 H 0.25340 0.86330 0.69280 O4 O 0.4089(4) 0.6777(2) 1.0111(2) C10 C 0.0836(7) 0.9174(5) 0.7940(4) H11 H 0.05250 0.92510 0.84550 H12 H 0.05830 0.86290 0.77660 H13 H 0.04260 0.95870 0.76160 C11 C 0.2417(6) 0.4844(4) 0.8918(4) O5 O 0.2886(4) 0.5633(3) 0.9102(2) C12 C 0.4327(6) 0.5670(4) 0.9239(3) H14 H 0.48040 0.55070 0.87710 C13 C 0.4700(6) 0.5067(4) 0.9863(4) H15 H 0.42250 0.52190 1.03350 C14 C 0.4238(7) 0.4236(4) 0.9607(4) H16 H 0.46940 0.41130 0.91220 O6 O 0.2801(4) 0.4260(3) 0.9465(2) C15 C 0.4272(8) 0.3132(5) 1.1406(4) O7 O 0.4032(4) 0.3739(3) 1.0857(2) C16 C 0.4512(7) 0.3536(4) 1.0134(4) H17 H 0.55000 0.34570 1.01670 C17 C 0.3876(9) 0.2724(4) 0.9868(4) H18 H 0.28890 0.28030 0.98210 C18 C 0.4143(10) 0.2104(4) 1.0477(5) H19 H 0.36700 0.15910 1.03550 H20 H 0.51110 0.19850 1.04940 O8 O 0.3723(6) 0.2381(3) 1.1189(3) C19 C 0.6082(7) 0.9668(4) 0.8967(4) H21 H 0.62730 1.02470 0.90540 H22 H 0.65420 0.94870 0.85130 H23 H 0.63950 0.93470 0.93950 C20 C 0.3539(7) 0.7755(4) 1.1028(4) H24 H 0.25990 0.76690 1.08990 H25 H 0.36690 0.83200 1.11910 H26 H 0.37910 0.73830 1.14340 C21 C 0.5900(6) 0.7651(4) 1.0571(4) H27 H 0.64560 0.74980 1.01420 H28 H 0.60840 0.72830 1.09900 H29 H 0.61050 0.82140 1.07190 C22 C 0.4880(7) 0.6958(4) 0.8049(3) H30 H 0.45110 0.73120 0.76580 H31 H 0.46910 0.63870 0.79270 H32 H 0.58480 0.70390 0.80790 C23 C 0.0893(6) 0.4900(4) 0.8964(4) H33 H 0.06270 0.50130 0.94820 H34 H 0.04990 0.43820 0.88020 H35 H 0.05780 0.53420 0.86390 C24 C 0.2871(7) 0.4584(4) 0.8141(3) H36 H 0.38480 0.45530 0.81290 H37 H 0.25630 0.49840 0.77720 H38 H 0.24950 0.40470 0.80230 C25 C 0.6201(6) 0.5066(4) 0.9999(4) H39 H 0.64220 0.46530 1.03760 H40 H 0.64810 0.56050 1.01780 H41 H 0.66660 0.49390 0.95310 C26 C 0.3534(10) 0.3396(5) 1.2097(5) H42 H 0.25940 0.34910 1.19730 H43 H 0.39300 0.39000 1.22900 H44 H 0.35970 0.29670 1.24780 C27 C 0.5782(8) 0.3060(5) 1.1592(5) H45 H 0.62700 0.28860 1.11450 H46 H 0.59090 0.26580 1.19910 H47 H 0.61190 0.35920 1.17580 C28 C 0.4422(13) 0.2439(6) 0.9124(5) H48 H 0.40690 0.18950 0.90100 H49 H 0.53980 0.24160 0.91490 H50 H 0.41510 0.28220 0.87310 _cod_database_code 1100250