#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006276.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_2006276
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  984
_journal_page_last  985
_publ_section_title
;
N-Cyano-N'-(4-methoxyphenyl)guanidine
;
loop_
_publ_author_name
 'Cunningham, Ian D.'
 'Wan, Nan Chi'
 'Povey, David C.'
 'Smith, Gallienus W.'
 'Cox, Brian G.'
_chemical_formula_sum  'C9 H10 N4 O'
_chemical_formula_weight  190.21
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
_cell_length_a  6.904(3)
_cell_length_b  8.431(3)
_cell_length_c  9.555(6)
_cell_angle_alpha  111.21(4)
_cell_angle_beta  92.02(4)
_cell_angle_gamma  107.74(4)
_cell_volume  487.2(11)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.294
_refine_ls_R_factor_obs   .058
_refine_ls_wR_factor_obs   .076
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_u_iso_or_equiv
 O -.0930(3) .5882(2) .7953(2) 5.13(4)
 N1 .3391(3) .1446(2) .4869(2) 3.72(4)
 N2 .3139(3) .1602(3) .2517(2) 4.26(4)
 N3 .4873(3) -.0150(2) .3094(2) 3.76(4)
 N4 .5962(3) -.1182(3) .0604(2) 5.40(5)
 C1 .3790(3) .0981(3) .3455(2) 3.06(4)
 C2 .5417(3) -.0646(3) .1742(2) 3.66(4)
 C11 .2305(3) .2641(3) .5598(2) 3.16(4)
 C12 .3239(3) .4019(3) .6973(3) 4.31(5)
 C13 .2211(4) .5144(3) .7802(3) 4.47(6)
 C14 .0225(3) .4854(3) .7212(3) 3.74(5)
 C15 -.0709(3) .3487(3) .5832(3) 4.11(5)
 C16 .0323(3) .2364(3) .5022(3) 3.70(5)
 C17 -.0071(4) .7186(4) .9454(3) 5.81(7)
 H1 .400(4) .110(3) .548(3) 5.8(7)
 H2a .335(4) .131(3) .151(3) 5.6(7)
 H2b .254(4) .246(3) .282(3) 5.6(7)
 H12 .4682 .4222 .7389 4
 H13 .2899 .6157 .8805 4
 H15 -.2142 .3306 .5401 4
 H16 -.0376 .1350 .4022 4
 H17a -.1055 .7832 .9869 4
 H17b .0181 .6563 1.0126 4
 H17c .1258 .8077 .9443 4
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
 O .0709(7) .0811(8) .0587(9) .0595(5) .0241(7) .0160(7)
 N1 .0671(8) .0664(7) .0350(7) .0525(5) .0241(6) .0243(6)
 N2 .0774(9) .0773(8) .0388(7) .0593(6) .0284(7) .0293(6)
 N3 .0665(8) .0683(7) .0312(7) .0515(5) .0192(6) .0205(6)
 N4 .0970(10)
   .1060(10)
  .0411(8) .0807(7) .0315(8) .0324(7)
 C1 .0437(8) .0493(8) .0341(8) .0297(6) .0130(7) .0164(6)
 C2 .0598(9) .0664(9) .0337(8) .0477(6) .0150(7) .0206(7)
 C11 .0503(9) .0502(8) .0366(8) .0343(6) .0214(7) .0204(6)
 C12 .0530(10)
 .0760(10)
   .0420(10)
  .0442(7) .0107(9) .0119(9)
 C13 .0600(10)
 .0670(10)
   .0430(10)
  .0405(8) .0110(10)
 .0050(10)
 C14 .0551(9) .0568(9) .0480(10)
 .0409(6) .0236(8) .0214(8)
 C15 .0439(9) .0650(10)
 .0530(10)
   .0326(7) .0135(9) .0173(9)
 C16 .0480(10)
 .0511(9) .0440(10)
   .0278(7) .0131(9) .0128(8)
 C17 .0980(10)
 .0870(10)
   .0540(10)
  .0701(8) .0270(10)
 .0160(10)
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
 N1 C1 . . 1.328(3) yes
 N1 H1 . . .89(4) n
 N2 C1 . . 1.317(3) yes
 N2 H2a . . .93(3) n
 N2 H2b . . .91(3) n
 N3 C1 . . 1.342(3) yes
 N3 C2 . . 1.314(3) yes
 N4 C2 . . 1.142(3) yes
 O C14 . . 1.380(3) no
 O C17 . . 1.421(3) no
 N1 C11 . . 1.432(3) no
 C11 C12 . . 1.368(2) no
 C11 C16 . . 1.374(3) no
 C12 C13 . . 1.391(4) no
 C12 H12 . . 1.000(2) no
 C13 C14 . . 1.378(3) no
 C13 H13 . . 1.002(2) no
 C14 C15 . . 1.367(3) no
 C15 C16 . . 1.387(4) no
 C15 H15 . . 1.003(2) no
 C16 H16 . . 1.000(2) no
 C17 H17a . . 1.002(3) no
 C17 H17b . . 1.005(4) no
 C17 H17c . .  .997(3) no
_cod_database_code 2006276