data_8000010
_publ_section_title
;
 Cooperative Enhancement of Two-photon Absorption of Multibranched
 Compounds with Vinylenes Attaching to the s-Triazine Core
;
_chemical_formula_sum 'C15 H18 N4'
loop_
_publ_author_name
 'Yue-Zhi Cui'
 'Qi Fang'
 'Gang Xue'
 'Gui-Bao Xu'
 'Lei Yin'
 'Wen-Tao Yu'
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            644
_cell_measurement_temperature  293(2)
_diffrn_ambient_temperature    293(2)
_cell_length_a       7.834(5)
_cell_length_b       7.852(5)
_cell_length_c       13.105(5)
_cell_angle_alpha    81.090(5)
_cell_angle_beta     88.966(5)
_cell_angle_gamma    62.259(5)
_cell_volume           703.51
_symmetry_space_group_name_H-M    'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
C1 1 0.9485(6) 0.2625(7) 0.0087(3) 1 0.0789(14) Uani d .
H1A 1 0.9995 0.2622 0.0748 1 0.118 Uiso calc R
H1B 1 0.9274 0.3788 -0.0376 1 0.118 Uiso calc R
H1C 1 1.0387 0.1502 -0.0192 1 0.118 Uiso calc R
C2 1 0.3894(6) 0.2625(6) -0.1406(3) 1 0.0695(12) Uani d .
H2A 1 0.2722 0.2598 -0.1203 1 0.104 Uiso calc R
H2B 1 0.4657 0.1524 -0.1740 1 0.104 Uiso calc R
H2C 1 0.3585 0.3808 -0.1878 1 0.104 Uiso calc R
C3 1 0.7602(5) 0.2564(5) 0.0215(3) 1 0.0555(10) Uani d .
C4 1 0.5010(6) 0.2539(5) -0.0472(3) 1 0.0533(10) Uani d .
C5 1 0.5288(6) 0.2510(5) 0.1236(3) 1 0.0552(10) Uani d .
C6 1 0.4527(6) 0.2490(6) 0.2260(3) 1 0.0627(11) Uani d .
H6A 1 0.5254 0.2476 0.2817 1 0.075 Uiso calc R
C7 1 0.2842(6) 0.2491(6) 0.2440(3) 1 0.0619(11) Uani d .
H7A 1 0.2157 0.2526 0.1858 1 0.074 Uiso calc R
C8 1 0.1930(6) 0.2445(6) 0.3399(3) 1 0.0585(11) Uani d .
C9 1 0.2782(6) 0.2256(6) 0.4362(3) 1 0.0656(12) Uani d .
H9A 1 0.4015 0.2146 0.4395 1 0.079 Uiso calc R
C10 1 0.1867(7) 0.2227(6) 0.5267(3) 1 0.0692(12) Uani d .
H10A 1 0.2507 0.2057 0.5895 1 0.083 Uiso calc R
C11 1 -0.0011(6) 0.2448(6) 0.5257(3) 1 0.0589(11) Uani d .
C12 1 -0.0883(6) 0.2629(6) 0.4296(3) 1 0.0631(11) Uani d .
H12A 1 -0.2122 0.2756 0.4259 1 0.076 Uiso calc R
C13 1 0.0075(6) 0.2620(6) 0.3405(3) 1 0.0650(12) Uani d .
H13A 1 -0.0542 0.2737 0.2779 1 0.078 Uiso calc R
C14 1 -0.0036(7) 0.2216(7) 0.7146(3) 1 0.0927(17) Uani d .
H14A 1 0.1255 0.2033 0.7062 1 0.139 Uiso calc R
H14B 1 0.0007 0.1091 0.7579 1 0.139 Uiso calc R
H14C 1 -0.0762 0.3350 0.7462 1 0.139 Uiso calc R
C15 1 -0.2924(7) 0.2776(8) 0.6120(4) 1 0.0923(16) Uani d .
H15A 1 -0.3375 0.2938 0.5418 1 0.138 Uiso calc R
H15B 1 -0.3736 0.3923 0.6408 1 0.138 Uiso calc R
H15C 1 -0.2966 0.1665 0.6519 1 0.138 Uiso calc R
N1 1 0.6704(5) 0.2556(5) -0.0638(2) 1 0.0606(9) Uani d .
N2 1 0.6971(5) 0.2543(5) 0.1167(2) 1 0.0590(9) Uani d .
N3 1 0.4233(5) 0.2511(5) 0.0431(2) 1 0.0590(9) Uani d .
N4 1 -0.0954(6) 0.2480(5) 0.6142(3) 1 0.0719(10) Uani d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.056(3) 0.106(4) 0.080(3) -0.015(3) 0.008(2) -0.043(3)
C2 0.072(3) 0.091(3) 0.057(3) -0.016(2) 0.007(2) -0.046(3)
C3 0.044(2) 0.062(3) 0.057(3) -0.0135(19) 0.005(2) -0.021(2)
C4 0.052(2) 0.054(2) 0.055(2) -0.0057(18) 0.0025(19) -0.028(2)
C5 0.052(2) 0.059(3) 0.053(2) -0.0092(19) 0.005(2) -0.025(2)
C6 0.065(3) 0.071(3) 0.051(2) -0.008(2) 0.001(2) -0.032(2)
C7 0.064(3) 0.073(3) 0.051(2) -0.009(2) 0.000(2) -0.035(2)
C8 0.060(3) 0.069(3) 0.046(2) -0.0033(19) 0.004(2) -0.032(2)
C9 0.060(3) 0.085(3) 0.055(2) -0.008(2) 0.004(2) -0.038(2)
C10 0.076(3) 0.084(3) 0.048(2) -0.003(2) -0.005(2) -0.040(3)
C11 0.067(3) 0.061(3) 0.048(2) -0.0096(19) 0.006(2) -0.029(2)
C12 0.059(3) 0.079(3) 0.052(2) -0.015(2) 0.008(2) -0.031(2)
C13 0.064(3) 0.080(3) 0.052(2) -0.007(2) -0.002(2) -0.036(2)
C14 0.101(4) 0.115(4) 0.050(3) -0.006(2) 0.009(3) -0.042(3)
C15 0.078(4) 0.127(4) 0.072(3) -0.018(3) 0.025(3) -0.048(3)
N1 0.055(2) 0.072(2) 0.056(2) -0.0113(16) 0.0046(17) -0.0306(19)
N2 0.057(2) 0.071(2) 0.055(2) -0.0157(17) 0.0047(17) -0.0329(19)
N3 0.057(2) 0.076(2) 0.051(2) -0.0087(16) 0.0090(17) -0.0371(18)
N4 0.073(3) 0.089(3) 0.052(2) -0.0082(18) 0.0082(19) -0.037(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C3 1.503(5)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
C2 C4 1.492(5)
C2 H2A 0.9600
C2 H2B 0.9600
C2 H2C 0.9600
C3 N2 1.335(4)
C3 N1 1.334(5)
C4 N3 1.322(5)
C4 N1 1.347(5)
C5 N2 1.332(5)
C5 N3 1.352(5)
C5 C6 1.459(5)
C6 C7 1.337(5)
C6 H6A 0.9300
C7 C8 1.439(5)
C7 H7A 0.9300
C8 C13 1.394(5)
C8 C9 1.393(5)
C9 C10 1.378(5)
C9 H9A 0.9300
C10 C11 1.399(6)
C10 H10A 0.9300
C11 N4 1.362(5)
C11 C12 1.399(5)
C12 C13 1.375(5)
C12 H12A 0.9300
C13 H13A 0.9300
C14 N4 1.450(5)
C14 H14A 0.9600
C14 H14B 0.9600
C14 H14C 0.9600
C15 N4 1.449(6)
C15 H15A 0.9600
C15 H15B 0.9600
C15 H15C 0.9600