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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/12/7051298.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_7051298
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              463
_journal_page_last               470
_journal_paper_doi               10.1039/b001843k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C6 H8 N2'
_chemical_formula_sum            'C6 H8 N2'
_chemical_formula_weight         108.14
_chemical_name_common            2,5-Dimethylpyrazine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.549(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7021(10)
_cell_length_b                   5.048(2)
_cell_length_c                   10.6640(16)
_cell_measurement_temperature    183(2)
_cell_volume                     297.12(14)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.209
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051298
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.79109(18) 0.1333(2) 0.43365(9) 0.0361(3) Uani 1 d . . .
C2 C 0.8885(2) 0.1776(2) 0.56009(10) 0.0309(3) Uani 1 d . . .
C3 C 1.0957(2) 0.0429(2) 0.62361(10) 0.0343(3) Uani 1 d . . .
H3 H 1.1618 0.0784 0.7140 0.041 Uiso 1 d R . .
C4 C 0.7677(2) 0.3740(3) 0.62832(12) 0.0406(4) Uani 1 d . . .
H4A H 0.8565 0.3846 0.7197 0.061 Uiso 1 d R . .
H4B H 0.6007 0.3176 0.6222 0.061 Uiso 1 d R . .
H4C H 0.7667 0.5484 0.5878 0.061 Uiso 1 d R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.3338(16) 3_756 ?
N1 C2 1.3417(15) . ?
C2 C3 1.3840(17) . ?
C2 C4 1.4963(16) . ?
C3 N1 1.3338(16) 3_756 ?
C3 H3 0.9600 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
