data_2011419 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1220 _journal_page_last 1221 _publ_section_title ; 2,4,5,7-Tetramethylphenanthrene at 150 K ; loop_ _publ_author_name 'Gerkin, Roger E.' _chemical_name_common ; 2,4,5,7-tetramethylphenanthrene# ; _chemical_formula_moiety 'C18 H18' _chemical_formula_sum 'C18 H18' _chemical_formula_weight 234.34 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,1/2+y,1/2-z' '-x,-y,-z' '+x,1/2-y,1/2+z' _cell_length_a 8.3604(2) _cell_length_b 8.15670(10) _cell_length_c 19.1388(4) _cell_angle_alpha 90 _cell_angle_beta 95.4670(10) _cell_angle_gamma 90 _cell_volume 1299.20(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.198 _diffrn_ambient_temperature 150 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy C1 .58428(12) .78224(12) .00185(5) .0272(3) Uani d ? . 1.000 C2 .73549(12) .71663(12) -.00079(5) .0272(3) Uani d ? . 1.000 C3 .77962(12) .58835(12) .04543(5) .0278(3) Uani d ? . 1.000 C4 .68624(11) .53535(12) .09707(5) .0259(3) Uani d ? . 1.000 C5 .49965(12) .54262(12) .23311(5) .0271(3) Uani d ? . 1.000 C6 .39107(12) .50012(12) .28030(5) .0291(3) Uani d ? . 1.000 C7 .22461(12) .51057(12) .26513(6) .0299(3) Uani d ? . 1.000 C8 .16887(12) .58020(12) .20181(6) .0296(3) Uani d ? . 1.000 C9 .21744(12) .72549(13) .09283(5) .0289(3) Uani d ? . 1.000 C10 .31955(12) .78616(12) .04892(5) .0286(3) Uani d ? . 1.000 C11 .48433(12) .73300(12) .05310(5) .0247(3) Uani d ? . 1.000 C12 .54118(11) .62029(11) .10648(5) .0239(3) Uani d ? . 1.000 C13 .44091(11) .59115(11) .16405(5) .0241(3) Uani d ? . 1.000 C14 .27369(11) .62650(12) .15223(5) .0259(3) Uani d ? . 1.000 C15 .84542(16) .77056(17) -.05426(6) .0359(4) Uani d ? . 1.000 C16 .73303(15) .37554(14) .13321(6) .0330(3) Uani d ? . 1.000 C17 .67335(14) .55761(16) .26180(6) .0360(3) Uani d ? . 1.000 C18 .11348(17) .46007(17) .31876(7) .0397(4) Uani d ? . 1.000 H1 .5455 .8651 -.0328 .033 Uiso c C1 . 1.000 H3 .8822 .5328 .0411 .033 Uiso c C3 . 1.000 H6 .4332 .4606 .3268 .035 Uiso c C6 . 1.000 H8 .0532 .5978 .1912 .036 Uiso c C8 . 1.000 H9 .1024 .7494 .0840 .035 Uiso c C9 . 1.000 H10 .2810 .8677 .0136 .034 Uiso c C10 . 1.000 H15A .790(3) .860(4) -.0856(13) .043 Uiso d ? PPPPP .54(3) H15B .883(4) .677(3) -.0859(14) .043 Uiso d ? P .54 H15C .949(3) .827(4) -.0291(12) .043 Uiso d ? P .54 H15D .967(3) .743(5) -.0403(15) .043 Uiso d ? P .46 H15E .811(4) .709(4) -.1023(15) .043 Uiso d ? P .46 H15F .837(4) .888(4) -.0669(17) .043 Uiso d ? P .46 H16A .7551(13) .2923(15) .0953(6) .051(4) Uiso d ? . 1.000 H16B .6466(14) .3284(12) .1596(6) .043(3) Uiso d ? . 1.000 H16C .8348(13) .3834(13) .1649(6) .044(3) Uiso d ? . 1.000 H17A .7452(13) .6109(13) .2284(5) .041(3) Uiso d ? . 1.000 H17B .7232(12) .4475(15) .2753(6) .048(3) Uiso d ? . 1.000 H17C .6790(13) .6279(15) .3055(6) .053(4) Uiso d ? . 1.000 H18A .171(2) .398(3) .3583(10) .047 Uiso d ? PPPPP .66(14) H18B .057(3) .560(2) .3382(11) .047 Uiso d ? P .66 H18C .022(2) .384(3) .2942(10) .047 Uiso d ? P .66 H18D .152(5) .513(5) .369(2) .047 Uiso d ? P .34 H18E .119(5) .331(5) .330(2) .047 Uiso d ? P .34 H18F .004(5) .485(6) .307(2) .047 Uiso d ? P .34 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .0334(6) .0242(6) .0235(5) .0004(5) -.0002(5) .0011(4) C2 .0313(6) .0261(6) .0242(5) -.0021(5) .0018(4) -.0034(4) C3 .0266(6) .0262(6) .0306(6) .0026(4) .0029(5) -.0024(5) C4 .0279(6) .0223(5) .0271(5) .0002(4) -.0001(4) -.0005(4) C5 .0308(6) .0210(5) .0292(6) .0005(4) .0021(5) -.0001(4) C6 .0370(7) .0238(6) .0266(6) .0003(5) .0034(5) .0022(4) C7 .0351(6) .0205(6) .0352(6) -.0026(5) .0097(5) -.0033(5) C8 .0264(6) .0243(6) .0386(6) -.0010(5) .0046(5) -.0048(5) C9 .0247(6) .0295(6) .0316(6) .0036(5) -.0020(5) -.0041(5) C10 .0322(6) .0262(6) .0263(5) .0050(5) -.0026(5) -.0007(4) C11 .0283(6) .0205(5) .0245(5) .0007(4) -.0011(4) -.0035(4) C12 .0257(5) .0203(5) .0250(5) -.0025(4) -.0005(4) -.0026(4) C13 .0268(6) .0188(5) .0267(6) -.0015(4) .0014(4) -.0014(4) C14 .0277(6) .0213(5) .0284(6) .0000(4) .0013(4) -.0044(4) C15 .0387(7) .0391(8) .0310(6) .0025(6) .0090(6) .0042(6) C16 .0330(7) .0283(6) .0379(7) .0054(5) .0049(6) .0048(5) C17 .0331(7) .0433(8) .0306(7) -.0018(6) -.0018(5) .0061(6) C18 .0406(8) .0364(8) .0442(8) -.0032(6) .0150(6) .0033(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . . 1.3782(14) no C1 C11 . . 1.4064(13) no C1 H1 . . .98 no C2 C3 . . 1.3969(14) yes C2 C15 . . 1.5048(15) no C3 C4 . . 1.3857(13) yes C3 H3 . . .98 no C4 C12 . . 1.4229(13) yes C4 C16 . . 1.5096(14) no C5 C6 . . 1.3843(13) no C5 C13 . . 1.4216(13) no C5 C17 . . 1.5078(14) no C6 C7 . . 1.3969(14) no C6 H6 . . .98 no C7 C8 . . 1.3786(14) no C7 C18 . . 1.5060(15) no C8 C14 . . 1.4034(13) no C8 H8 . . .98 no C9 C10 . . 1.3477(14) no C9 C14 . . 1.4365(14) no C9 H9 . . .98 no C10 C11 . . 1.4391(14) no C10 H10 . . .98 no C11 C12 . . 1.4220(13) yes C12 C13 . . 1.4661(13) no C13 C14 . . 1.4242(13) no C15 H15A . . 1.03(3) no C15 H15B . . 1.04(3) no C15 H15C . . 1.06(3) no C15 H15D . . 1.05(3) no C15 H15E . . 1.06(3) no C15 H15F . . .99(3) no C16 H16A . . 1.023(12) no C16 H16B . . .997(11) no C16 H16C . . .999(11) no C17 H17A . . 1.016(11) no C17 H17B . . 1.013(12) no C17 H17C . . 1.011(12) no C18 H18A . . 1.00(2) no C18 H18B . . 1.03(2) no C18 H18C . . 1.06(2) no C18 H18D . . 1.07(4) no C18 H18E . . 1.07(4) no C18 H18F . . .94(4) no