data_2200193 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o312 _journal_page_last o314 _publ_section_title ; Diphenylcarbazide acetonitrile solvate ; loop_ _publ_author_name 'Wang, Ying' 'Jian, Fangfang' 'Yang, Xujie' 'Lu, Lude' 'Wang, Xin' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Razak, Ibrahim Abdul' _chemical_formula_sum 'C15 H17 N5 O' _chemical_formula_weight 283.34 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.7818(2) _cell_length_b 15.3200(10) _cell_length_c 17.4690(10) _cell_angle_alpha 90.00 _cell_angle_beta 97.4760(10) _cell_angle_gamma 90.00 _cell_volume 1534.20(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.227 _diffrn_ambient_temperature 293(2) 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .2298(2) .02618(10) .08467(9) .0500(5) Uani d . 1 . . O N1 .2917(3) .12213(13) .21908(12) .0574(6) Uani d . 1 . . N H1A .3851 .1661 .2225 .069 Uiso calc R 1 . . H N2 .0912(3) .12298(13) .16609(11) .0491(5) Uani d . 1 . . N H2A -.0197 .1585 .1726 .059 Uiso calc R 1 . . H N3 -.1502(3) .06424(12) .06440(11) .0442(5) Uani d . 1 . . N H3A -.1834 .0239 .0305 .053 Uiso calc R 1 . . H N4 -.3182(3) .12511(11) .07862(10) .0421(5) Uani d . 1 . . N H4A -.4045 .1175 .1146 .050 Uiso calc R 1 . . H N5 .7416(6) .24647(18) .24697(19) .1068(11) Uani d . 1 . . N C1 .1821(4) -.01479(18) .27475(15) .0599(7) Uani d . 1 . . C H1B .0340 -.0118 .2468 .072 Uiso calc R 1 . . H C2 .2397(5) -.0841(2) .32369(18) .0756(9) Uani d . 1 . . C H2B .1308 -.1281 .3274 .091 Uiso calc R 1 . . H C3 .4544(5) -.08960(19) .36697(17) .0728(8) Uani d . 1 . . C H3B .4920 -.1366 .3999 .087 Uiso calc R 1 . . H C4 .6124(5) -.02428(19) .36066(16) .0657(8) Uani d . 1 . . C H4B .7582 -.0268 .3901 .079 Uiso calc R 1 . . H C5 .5589(4) .04477(16) .31158(14) .0514(6) Uani d . 1 . . C H5A .6686 .0885 .3081 .062 Uiso calc R 1 . . H C6 .3414(4) .04983(14) .26685(12) .0416(6) Uani d . 1 . . C C7 .0673(4) .06916(14) .10475(12) .0385(5) Uani d . 1 . . C C8 -.3399(3) .20007(14) .03097(11) .0391(5) Uani d . 1 . . C C9 -.1753(4) .22137(17) -.01703(14) .0532(7) Uani d . 1 . . C H9A -.0471 .1853 -.0195 .064 Uiso calc R 1 . . H C10 -.2024(5) .29622(19) -.06116(16) .0662(8) Uani d . 1 . . C H10A -.0927 .3097 -.0938 .079 Uiso calc R 1 . . H C11 -.3872(5) .35074(19) -.05764(18) .0706(8) Uani d . 1 . . C H11A -.4028 .4013 -.0873 .085 Uiso calc R 1 . . H C12 -.5504(5) .33034(18) -.00980(16) .0650(8) Uani d . 1 . . C H12A -.6769 .3672 -.0071 .078 Uiso calc R 1 . . H C13 -.5271(4) .25551(15) .03406(14) .0507(6) Uani d . 1 . . C H13A -.6385 .2421 .0661 .061 Uiso calc R 1 . . H C14 .8849(7) .3712(2) .3392(2) .0976(12) Uani d . 1 . . C C15 .8028(5) .30067(19) .28802(18) .0688(8) Uani d . 1 . . C H14C .7596 .3650 .3582 .103 Uiso d R 1 . . H H14B .9699 .3434 .3807 .103 Uiso d R 1 . . H H14A .8611 .4215 .3181 .103 Uiso d R 1 . . H 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 O1 .0355(8) .0568(10) .0584(10) .0079(7) .0087(7) -.0018(8) N1 .0483(12) .0628(13) .0554(13) -.0102(10) -.0148(10) .0093(11) N2 .0417(10) .0600(12) .0431(11) .0072(9) -.0040(9) -.0041(10) N3 .0365(10) .0488(11) .0470(11) .0053(8) .0044(8) -.0071(9) N4 .0358(10) .0531(11) .0395(10) .0084(8) .0132(8) .0030(9) N5 .147(3) .0764(19) .094(2) -.0329(19) .003(2) -.0033(17) C1 .0474(14) .0786(18) .0520(15) -.0143(13) .0000(12) .0077(14) C2 .0773(19) .079(2) .0707(19) -.0228(16) .0094(16) .0175(16) C3 .0757(19) .0739(18) .0676(19) .0014(16) .0039(16) .0222(16) C4 .0551(15) .0778(19) .0602(16) .0099(15) -.0074(13) .0051(15) C5 .0439(13) .0573(14) .0509(14) -.0016(11) -.0014(11) -.0026(12) C6 .0396(12) .0517(13) .0340(11) -.0021(10) .0067(9) -.0042(10) C7 .0351(11) .0429(12) .0375(12) .0000(10) .0052(9) .0048(10) C8 .0349(11) .0491(13) .0324(11) -.0015(9) .0009(9) -.0047(10) C9 .0407(13) .0686(16) .0520(14) -.0002(11) .0125(11) .0070(13) C10 .0576(16) .083(2) .0602(16) -.0051(15) .0162(13) .0176(15) C11 .0732(18) .0668(18) .0704(19) .0012(15) .0037(16) .0228(15) C12 .0631(17) .0668(17) .0644(17) .0205(14) .0063(14) .0090(15) C13 .0450(13) .0586(15) .0504(14) .0069(11) .0130(11) .0023(12) C14 .140(3) .0703(19) .070(2) -.0028(19) -.031(2) .0063(17) C15 .084(2) .0560(16) .0625(17) -.0127(15) -.0043(15) .0083(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C7 . 1.235(2) yes N1 N2 . 1.386(3) yes N1 C6 . 1.394(3) yes N1 H1A . .8600 ? N2 C7 . 1.345(3) yes N2 H2A . .8600 ? N3 C7 . 1.361(3) yes N3 N4 . 1.392(2) yes N3 H3A . .8600 ? N4 C8 . 1.414(3) yes N4 H4A . .8600 ? N5 C15 . 1.124(4) yes C1 C6 . 1.372(3) ? C1 C2 . 1.377(4) ? C1 H1B . .9300 ? C2 C3 . 1.369(4) ? C2 H2B . .9300 ? C3 C4 . 1.369(4) ? C3 H3B . .9300 ? C4 C5 . 1.371(3) ? C4 H4B . .9300 ? C5 C6 . 1.393(3) ? C5 H5A . .9300 ? C8 C13 . 1.383(3) ? C8 C9 . 1.387(3) ? C9 C10 . 1.379(4) ? C9 H9A . .9300 ? C10 C11 . 1.364(4) ? C10 H10A . .9300 ? C11 C12 . 1.375(4) ? C11 H11A . .9300 ? C12 C13 . 1.376(3) ? C12 H12A . .9300 ? C13 H13A . .9300 ? C14 C15 . 1.442(5) ? C14 H14C . .8411 ? C14 H14B . .9258 ? C14 H14A . .8575 ?