data_7051247
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_publ_section_title
;
Establishing structural repetitivity in systems with interaction
interference: crystal engineering in the gem-alkynol family
;
_chemical_name_common
;
 trans-1,4-Diethynyl-1,4-dihydroxy-2,5-cyclohexadiene
;
_chemical_melting_point  '452-453 K (sublimes)'
_chemical_formula_moiety  'C10 H8 O2'
_chemical_formula_sum  'C10 H8 O2'
_chemical_formula_weight  160.16
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
_cell_length_a  8.8316(2)
_cell_length_b  5.90030(10)
_cell_length_c  15.6123(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  813.54(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.308
_diffrn_ambient_temperature  150
_refine_diff_density_rms  0.049
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38988(15) 0.3628(2) 0.68883(8) 0.0262(3) Uani 1 1 d . . .
H1 H 0.329(2) 0.445(3) 0.7261(12) 0.046(5) Uiso 1 1 d . . .
C2 C 0.46345(12) 0.25097(19) 0.64093(7) 0.0199(3) Uani 1 1 d . . .
C3 C 0.55305(12) 0.10419(18) 0.58250(7) 0.0172(3) Uani 1 1 d . . .
O1 O 0.70092(9) 0.06232(15) 0.62009(5) 0.0225(2) Uani 1 1 d . . .
HA H 0.747(2) 0.194(3) 0.6248(10) 0.044(5) Uiso 1 1 d . . .
C4 C 0.47605(13) -0.12408(18) 0.57682(7) 0.0178(3) Uani 1 1 d . . .
H4 H 0.4615(17) -0.199(2) 0.6319(9) 0.024(3) Uiso 1 1 d . . .
C5 C 0.42888(13) -0.21613(18) 0.50397(7) 0.0181(3) Uani 1 1 d . . .
H5 H 0.3761(17) -0.359(3) 0.5039(9) 0.023(4) Uiso 1 1 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 0.0318(7) 0.0216(6) 0.0253(6) -0.0020(4) 0.0050(5) 0.0010(5)
C2 0.0219(5) 0.0176(5) 0.0203(5) 0.0009(4) 0.0000(4) -0.0022(4)
C3 0.0171(5) 0.0164(5) 0.0180(5) 0.0001(4) -0.0005(4) -0.0002(4)
O1 0.0175(4) 0.0247(5) 0.0254(4) 0.0013(3) -0.0032(3) -0.0007(3)
C4 0.0194(5) 0.0153(5) 0.0188(5) 0.0029(4) 0.0022(4) 0.0005(4)
C5 0.0190(5) 0.0142(5) 0.0210(5) 0.0016(4) 0.0019(4) -0.0016(4)
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
C1 C2 1.1905(17) . yes
C1 H1 0.927(19) . yes
C2 C3 1.4861(15) . yes
C3 O1 1.4529(13) . yes
C3 C5 1.5113(14) 5_656 yes
C3 C4 1.5115(15) . yes
O1 HA 0.88(2) . yes
C4 C5 1.3274(15) . yes
C4 H4 0.977(14) . yes
C5 C3 1.5113(14) 5_656 yes
C5 H5 0.965(15) . yes